Basic information
- CAS
10525-22-1- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]4(C)CC[C@@H]32)C1- InChIKey
DSBZSDSUGSYUHV-HSIBUNQISA-N- Molecular formula
- C29H48O3
- Average molar mass
- 444.7 g/mol
- Monoisotopic mass
- 444.36034539
Names & identifiers
- Preferred name
- 25-Hydroxycholest-5-en-3beta-yl acetate
- IUPAC
- [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
25-Hydroxycholest-5-en-3beta-yl acetateEINECS 234-080-510525-22-1NSC 226103RefChem:267485234-080-525-hydroxycholesterol acetateCHEMBL2442171SCHEMBL10784914NS00055417[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Database identifiers
- CAS
10525-22-1- PubChem CID
- 99469
- ChEMBL
CHEMBL2442171- EC Number
- 234-080-5
- Nikkaji
- J212.457B
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 739
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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