Neoergosterol, acetate
Basic information
- CAS
32277-79-5- Standard SMILES
CC(=O)OC1CCc2c(ccc3c2CCC2(C)C3CCC2C(C)/C=C\C(C)C(C)C)C1- InChIKey
VRCUACNUYFJWNN-FPLPWBNLSA-N- Molecular formula
- C29H42O2
- Average molar mass
- 422.6 g/mol
- Monoisotopic mass
- 422.31848058
Names & identifiers
- Preferred name
- Neoergosterol, acetate
- IUPAC
- [17-[(Z)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
Neoergosterol, acetate32277-79-5DTXSID40418347NSC231806NSC-23180619-Norergosta-5,9,22-tetraen-3.beta.-ol, acetate19-Norergosta-5,9,22-tetraen-3-ol, acetate, (3.beta.,22E)-(22Z)-24-Methyl-19-norcholesta-5(10),6,8,22-tetraen-3-yl acetate
Database identifiers
- CAS
32277-79-5- PubChem CID
- 5358166
- DTXSID
DTXSID40418347
Properties
Computed structural properties
- XLogP
- 8.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 666
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Related reactions
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Compound notes
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