25,26-Dihydroxyvitamin D3
Basic information
- CAS
29261-12-9- Standard SMILES
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(O)CO)CC[C@@H]12- InChIKey
QOWCBCXATJITSI-ZLNGONTQSA-N- Molecular formula
- C27H44O3
- Average molar mass
- 416.6 g/mol
- Monoisotopic mass
- 416.32904526
Overview
RN given refers to (3beta,5A,7E)-isomer
Names & identifiers
- Preferred name
- 25,26-Dihydroxyvitamin D3
- IUPAC
- (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-1,2-diol
- English name
- 25 26-Dihydroxyvitamin D3*
- Molecular formula
- C27H44O3
- Molecular weight
- 416.64
Names & synonyms
25,26-Dihydroxyvitamin D329261-12-925,26-dihydroxycholecalciferolRLW81C81OQDTXSID3013121989,10-Secocholesta-5,7,10(19)-triene-3,25,26-triol, (3beta,5Z,7E)-RefChem:483930DTXCID50174200025,26-Dihydroxy Vitamin D3MFCD03787937(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-1,2-diol9,10-Secocholesta-5,7,10(19)-triene-3,25,26-triol, (3.beta.,5Z,7E)-
Show more names
Vitamin D16 Injection25,26-dihydroxyvitamin D25 26-Dihydroxyvitamin D3*9,10-Secocholesta-5,7,10(19)-triene-3β,25,26-triol(3β,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25,26-triol6-[(4E)-4-[(2E)-2-(5-hydroxy-2-methylidene-cyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-1,2-diol(6R)-2-Methyl-6-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-Methylenecyclohexylidene]ethylidene]-7a-Methyl-1H-inden-1-yl]-1,2-Heptanediol
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 678
Physicochemical properties
- Boiling point
- 575.3 · 575.3±35.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 14.51 · 14.51±0.29(Predicted)
- color
- White to off-white
- FDA UNII
- 81 C81OQ · RLW81C81OQ
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H331-H373-H410
- Precautionary statements
- 261 · P261-P273-P301+P310-P311
- Hazard Codes
- T,T+
- Risk Statements
- 23 · 23/24/25-63-48/25-26-24/25
- Safety Statements
- 36 · 36/37-45-28
- RIDADR
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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 38 reports by companies from 1 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
- ridadr
- UN2811 6.1/PG 2
- risk_code
- 23/24/25-63-48/25-26-24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS09
- hazard_code
- T,T+
- safety_code
- 36/37-45-28
- Hazard statements
- H301-H331-H373-H410
- Precautionary statements
- P261-P273-P301+P310-P311
Chemistry & industry
Applications
UsesΑ hydroxylated metabolite of Vitamin D3 (V676045).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…