3-Oxolanosta-8,24-dien-30-oic acid
Basic information
- CAS
145525-33-3- Standard SMILES
CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3- InChIKey
KRBPNFFLXMZLCT-RRKKILLZSA-N- Molecular formula
- C30H46O3
- Average molar mass
- 454.7 g/mol
- Monoisotopic mass
- 454.34469533
Names & identifiers
- Preferred name
- 3-Oxolanosta-8,24-dien-30-oic acid
- IUPAC
- (10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-14-carboxylic acid
- English name
- (10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-14-carboxylic acid
- Molecular formula
- C30H46O3
- Molecular weight
- 454.69
Names & synonyms
3-oxolanosta-8,24-dien-30-oic acidLanosta-8,24-dien-30-oic acid, 3-oxo-DTXSID60932631(10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,5,6,7,11,12,15,16(5xi)-3-Oxolanosta-8,24-dien-30-oic acid(10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-14-carboxylic acid
Database identifiers
- CAS
145525-33-3- PubChem CID
- 3083409
- DTXSID
DTXSID60932631
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 904
Physicochemical properties
- Boiling point
- 557.765 · 557.765±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.07 · 1.070±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.573 · 4.573±0.70(predicted)
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Compound notes
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