Ro 12-2503

HCID 196207

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Basic information

CAS: 81844-75-9
Standard SMILES: C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC=C[C@@]2(O)CCC(=O)O
InChIKey: SIBYCALNINYGII-XBQBLZITSA-N
Molecular formula: C24H32O4
Average molar mass: 384.5 g/mol
Monoisotopic mass: 384.2300595

Names & identifiers

Preferred name: Ro 12-2503
IUPAC: 3-[(1R,2R,4R,10R,11S,14S,15S,19S)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-5,16-dienyl]propanoic acid

Names & synonyms

Ro 12-250381844-75-93'H-Cyclopropa(6,7)-D-homopregna-4,6,16-triene-21-carboxylic acid, 6,7-dihydro-17a-hydroxy-3-oxo-, (6alpha,7alpha,17aalpha)-RefChem:17960517alpha-Hydroxy-6beta,7beta-methylene-3-oxo-D-homo-17aalpha-pregna-4,16-dien-21-carboxylic acidDTXSID6010022633-[(1R,2R,4R,10R,11S,14S,15S,19S)-15-Hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-5,16-dienyl]propanoic acid3-(8-Hydroxy-5a,7a-dimethyl-3-oxo-1a,3,4,5,5a,5b,6,7,7a,8,11,11a,11b,11c-tetradecahydro-1H-cyclopropa[g]chrysen-8-yl)propanoic acid3-[(1aR,5aR,5bS,7aS,8S,11aS,11bR,11cR)-8-hydroxy-5a,7a-dimethyl-3-oxo-1a,3,4,5,5a,5b,6,7,7a,8,11,11a,11b,11c-tetradecahydro-1H-cyclopropa[g]chrysen-8-yl]propanoic acid

Database identifiers

CAS: 81844-75-9
PubChem CID: 196207
DTXSID: DTXSID601002263

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 28
Formal charge: 0
Complexity: 796

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