methyl (4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicene-4a-carboxylate

• ChemBase ID: 305197
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)(C2=C(CC1)[C@H]1[C@](CC2)(C(=O)OC)CCC(C1)(C)C)C)C)(C)C)O
• Canonical SMILES: COC(=O)[C@]12CCC3=C([C@@H]2CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C30H48O3/c1-26(2)16-17-30(25(32)33-7)15-10-20-19(21(30)18-26)8-9-23-28(20,5)13-11-22-27(3,4)24(31)12-14-29(22,23)6/h21-24,31H,8-18H2,1-7H3/t21-,22-,23-,24-,28-,29-,30+/m0/s1
• InChIKey: HVJLCVYGDWRBEN-DVXVSMJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicene-4a-carboxylate
• IUPAC Traditional name: methyl (4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
• Synonyms: Pyrocincholic acid methyl ester

Database IDs

• CAS Number: 107160-24-7

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.3970222
• LogD (pH = 7.4): 6.3970227
• Log P: 6.3970227
• Molar Refractivity: 133.6519 cm^3
• Polarizability: 53.48893 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder