3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

• ChemBase ID: 304251
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: C(C[C@]1([C@H](C(=C)C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(CC[C@@H]1[C@]1(O[C@@H](CC1)C(=C)C)C)C)C)C)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@H](O1)C(=C)C)C)C(=C)C
• InChI: InChI=1S/C30H48O3/c1-19(2)21-11-17-29(7)25(27(21,5)15-14-26(31)32)10-9-22-23(12-16-28(22,29)6)30(8)18-13-24(33-30)20(3)4/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)/t21-,22+,23-,24-,25+,27-,28+,29+,30-/m0/s1
• InChIKey: ROONGBAFVTVDKQ-RQKFYXNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• Synonyms: Richenoic acid

Database IDs

• CAS Number: 134476-74-7

CALCULATED PROPERTIES

• Acid pKa: 4.966704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.35628
• LogD (pH = 7.4): 4.5992837
• Log P: 7.0006995
• Molar Refractivity: 134.4318 cm^3
• Polarizability: 53.798977 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder