methyl (2S,4aS,6aS,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-2-carboxylate

• ChemBase ID: 186144
• Molecular Formular: C31H44O4
• Molecular Mass: 480.67866
• Monoisotopic Mass: 480.32395989
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1(C2=C[C@@](C(=O)OC)(CC1)C)C)C)(CCC1[C@@]3(CCC(=O)C1(C)C)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C(=C1)C1=CC(=O)C3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C
• InChI: InChI=1S/C31H44O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17-18,22,24H,9-16H2,1-8H3/t22?,24?,27-,28+,29+,30-,31-/m1/s1
• InChIKey: GSIDIGLXCWJQPN-BRLXHVQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4aS,6aS,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-2-carboxylate
• IUPAC Traditional name: methyl (2S,4aS,6aS,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,7,8,8a,11,12,12b-decahydropicene-2-carboxylate

Database IDs

• PubChem SID: 164242054
• PubChem CID: 5336986

CALCULATED PROPERTIES

• Acid pKa: 19.969263
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3351703
• LogD (pH = 7.4): 6.3351703
• Log P: 6.3351703
• Molar Refractivity: 139.0653 cm^3
• Polarizability: 54.606987 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds