3,3-Ethylenedioxycholest-5-ene
Basic information
- CAS
3496-88-6- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5- InChIKey
GPAYFLROALHUFV-OKPKYCIKSA-N- Molecular formula
- C29H48O2
- Average molar mass
- 428.7 g/mol
- Monoisotopic mass
- 428.36543077
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3,3-Ethylenedioxycholest-5-ene
- IUPAC
- (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
- English name
- 3,3-ethylenedioxycholest-5-ene
- Molecular weight
- 0
Names & synonyms
3,3-Ethylenedioxycholest-5-ene3496-88-6Cholest-5-en-3-one, cyclic 1,2-ethanediyl acetalRefChem:90832SCHEMBL8936839DTXSID20956419(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,6,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-7,2'-[1,3]dioxolane]10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]
Database identifiers
- CAS
3496-88-6- PubChem CID
- 193377
- DTXSID
DTXSID20956419- Nikkaji
- J1.424.847A
Properties
Computed structural properties
- XLogP
- 8.6
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 689
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Related reactions
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Compound notes
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