3-Hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Basic information
- CAS
468-99-5- Standard SMILES
CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C- InChIKey
GDKGOXUWEBGZBY-UHFFFAOYSA-N- Molecular formula
- C27H42O4
- Average molar mass
- 430.6 g/mol
- Monoisotopic mass
- 430.30830982
Overview
3,26-Dihydroxycholest-5-ene-16,22-dione is a cholanoid.
Names & identifiers
- Preferred name
- 3-Hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
- IUPAC
- 3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
- English name
- Cryptogenin
- Molecular formula
- C27H42O4
- Molecular weight
- 430.63
Names & synonyms
3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-oneSCHEMBL1747094CHEBI:183105NSC93751(3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-17-[(2S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-oneCholest-5-ene-16, 3,26-dihydroxy-, (3.beta.,25R)-Cholest-5-ene-16, 3.beta.,26-dihydroxy-, (20S,25R)-CryptogeninKryptogeninCryptogenine(25R)-3β,26-Dihydroxycholest-5-ene-16,22-dioneCholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3β,25R)-
Database identifiers
- CAS
468-99-5、64161-55-3- PubChem CID
- 101688
- DTXSID
DTXSID80963669- ChEBI
CHEBI:183105
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 756
Experimental & physicochemical properties
Melting Point196 - 199 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 187 · 187-189 °C
- Boiling point
- 597 · 597.0±50.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 14.93 · 14.93±0.10(Predicted)
- FDA UNII
- 9 X8B37J · BXC9X8B37J
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Cryptogenin is a cholanoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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