Basic information
- CAS
14914-99-9- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)CCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
KPNKAGLPVPTLGB-WPAWQYJCSA-N- Molecular formula
- C36H54O2
- Average molar mass
- 518.8 g/mol
- Monoisotopic mass
- 518.41238096
Names & identifiers
- Preferred name
- Cholesteryl hydrocinnamate
- IUPAC
- [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
- English name
- Cholesterol hydrocinnamate
- Molecular formula
- C36H54O2
- Molecular weight
- 518.81
Names & synonyms
Cholesteryl hydrocinnamate14914-99-9C36H54O2EINECS 238-983-5MFCD00003640Cholest-5-ene-3-beta-yl dihydrocinnamateSCHEMBL10707535DTXSID40933560AKOS027320883cholest-5-en-3-yl 3-phenylpropanoateAS-66200D95256
Show more names
Cholesterol hydrocinnamateCholesteryl phenylpropionateCHOLESTEROL 3-PHENYLPROPIONATECholesterol Hydrocinnamate >Cholesteryl β-PhenylpropionateCHOLESTERYL -BETA-PHENYLPROPIONATE5-Cholesten-3β-ol 3-hydrocinnamate5-CHOLESTEN-3β-OL PHENYLPROPIONATEHYDROCINNAMIC ACID CHOLESTEROL ESTER
Cholest-5-en-3-ol, (3beta)-, benzenepropanoate(8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl 3-phenylpropanoate[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
Database identifiers
Properties
Computed structural properties
- XLogP
- 11
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 836
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 111 °C · 111 °C
- Boiling point
- 587.8 · 587.8±29.0 °C(Predicted)
- Density
- 1.02 · 1.02±0.1 g/cm3(Predicted)
- refractive index
- -19 ° · -19 ° (C=5, THF)
- optical activity
- 27 · [α]27/D 24°, c = 2 in chloroform
- LogP
- 12.683 · 12.683 (est)
- 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
- wgk
- 3
Chemistry & industry
Suppliers19 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
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]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
天津狄克特科技有限公司22-58627059 13920586291 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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