Basic information
- CAS
601-54-7- Standard SMILES
CC(C)CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C- InChIKey
GGCLNOIGPMGLDB-UHFFFAOYSA-N- Molecular formula
- C27H44O
- Average molar mass
- 384.6 g/mol
- Monoisotopic mass
- 384.33921602
Overview
delta(sup5)-Cholestenone has been reported in Capsella bursa-pastoris with data available.
Names & identifiers
- Preferred name
- delta(sup5)-Cholestenone
- IUPAC
- 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- English name
- 5-CHOLESTEN-3-ONE
- Molecular formula
- C27H44O
- Molecular weight
- 384.64
Names & synonyms
.delta.(sup5)-Cholestenonedelta(sup5)-Cholestenone10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneSCHEMBL1918692(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneNSC118979WLN: L E5 B666 OV LUTJ A1 E1 FY1&3Y1&1(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one; 5-Cholesten-3-one;cholest-5-en-3-oneNSC 11897NSC 118979Cholesterone
Show more names
5-Cholestenone-Cholesten-3-one5-CHOLESTEN-3-ONE3-Oxocholest-5-ene3-Keto Cholesterol5-cholestene-3-one
Properties
Computed structural properties
- XLogP
- 8.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 630
Physicochemical properties
- Melting point
- 125 · 125-127 °C(lit.)
- Boiling point
- 451.27 °C · 451.27°C (rough estimate)
- Density
- 0.9717 · 0.9717 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- InChIKey
- GGCLNOIGPMGLDB-GYKMGIIDSA-N
- SMILES
- CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 58 D45D7T5H · 58D45D7T5H
- UNSPSC Code
- 12352115 · 12352115
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- FZ7875000
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesA metabolite of Cholesterol.
Upstream & downstream products
Downstream products
Suppliers32 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海科骊科生物技术有限公司021-34975789 18721102763 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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