Basic information
- CAS
55721-11-4- Standard SMILES
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12- InChIKey
FCKJYANJHNLEEP-XRWYNYHCSA-N- Molecular formula
- C27H44O3
- Average molar mass
- 416.6 g/mol
- Monoisotopic mass
- 416.32904527
Overview
(24R)-24,25-dihydroxycalciol is a seco-cholestane, a hydroxy seco-steroid and a hydroxycalciol. It has a role as a human metabolite.
Names & identifiers
- Preferred name
- Secalciferol
- IUPAC
- (3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
- English name
- Secalciferol
- Molecular formula
- C27H44O3
- Molecular weight
- 416.64
Names & synonyms
SECALCIFEROL55721-11-4Osteo D(24R)-HydroxycalcidiolSecalciferolum24(r),25-(oh)2d324(R),25-DihydroxycholecalciferolSecalciferolum [INN-Latin](24R)-24,25-dihydroxycholecalciferolCCRIS 8678Secalciferol [USAN:INN:BAN](3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Show more names
Flkk-drVGFRVGFR2CD309osteod(24R)-24ro21-5816Stilbitol
Osteo D (TN)460029IUDA24(R),25-Dihydroxyvitamin D3SECALCIFEROL [INN]SECALCIFEROL [JAN]24R,25(OH)2D3SECALCIFEROL [USAN]Ro 21-5816
Database identifiers
- CAS
55721-11-4- PubChem CID
- 5283748
- DTXSID
DTXSID4021260- ChEMBL
CHEMBL1590076- ChEBI
CHEBI:28818- UNII
- 460029IUDA
- EC Number
- 634-684-2
- Nikkaji
- J458.721I
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 688
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 63 · 63-65°C
- Boiling point
- 474.91 °C · 474.91°C (rough estimate)
- Density
- 1.0362 · 1.0362 (rough estimate)
- refractive index
- 1.47 · 1.4700 (estimate)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under Inert Atmosphere
- solubility
- Soluble in DMSO
- form
- Powder
- pka
- 14.67 · 14.67±0.29(Predicted)
- color
- White to off-white
- biological source
- synthetic
- BRN
- 4567039 · 4567039
- Stability
- Light Sensitive, Temperature Sensitive
- InChIKey
- FCKJYANJHNLEEP-AOWQBJNISA-N
- SMILES
- CC(C)(O)[C@H](O)CC[C@H]([C@@H]1[C@]2(C)[C@]([H])(/C(=C/C=C3/C[C@@H](O)CCC/3=C)/CCC2)CC1)C
- FDA UNII
- 460029 IUDA · 460029IUDA
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 79 · NA.79
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311-H330-H372
- Precautionary statements
- 280 · P280-P301+P310+P330-P302+P352+P312-P304+P340+P310-P314
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- T+
- Risk Statements
- 28 · 28
- Safety Statements
- 28 · 28-36/37-45
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 2895000 · VS2895000
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 InhalationAcute · Acute Tox. 2 InhalationAcute Tox. 3 DermalAcute Tox. 3 OralSTOT RE 1 Oral
Safety & regulation
GHS classification
GHS Classification
Danger
H301+H311 (100%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- VS2895000
- ridadr
- 2811
- risk_code
- 28
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- T+
- safety_code
- 28-36/37-45
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H301+H311-H330-H372
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 DermalAcute Tox. 3 OralSTOT RE 1 Oral
- Precautionary statements
- P280-P301+P310+P330-P302+P352+P312-P304+P340+P310-P314
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesA labelled metabolite of Vitamin D, a possibly anti-inflammatory steroid.
UsesA metabolite of Vitamin D, a possibly anti-inflammatory steroid.
UsesA labelled metabolite of Vitamin D, a possible anti-inflammatory steroid.
Suppliers67 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
武汉灵灵九生物科技有限公司15623309010
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海汉尊生物科技有限公司021-50215258
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
甘肃皓天科技股份有限公司0943-6900332 17789447501 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
斯派螺（武汉）药物研发有限公司[email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
曼哈格（上海）生物科技有限公司400-818 0104 18918165978 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
广州市齐云生物技术有限公司020-61288194 61288195 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Musechem+1-800-259-7612 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
迪氏曼国际贸易（上海）有限公司021-67121166-834 · [email protected]
CARBOGEN AMCIS B.V.+31 318 545 767 · [email protected]
郑州康善生物科技有限公司+86-0371-55023472 13663848272 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
Nanjing Dolon Biotechnology Co.,Ltd.18905173768 · [email protected]
海蔚化学86-21-51086038 · [email protected]
Aladdin Scientific[email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
Shanxi Xuanran Import and Export Trade Co., Ltd.+8617735180244 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海楷迩文生化科技有限公司021-50790412
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
Additional notes
DefinitionChEBI: (24R)-24,25-dihydroxycalciol is a seco-cholestane, a hydroxy seco-steroid and a hydroxycalciol. It has a role as a human metabolite.
Related reactions
2 records
Compound notes
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