(1S,2R,4aS,6aR,6bR,7R,8aR,10R,11R,12aR,12bR,14bS)-7,10,11-trihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase ID: 305930
• Molecular Formular: C29H42O6
• Molecular Mass: 486.64018
• Monoisotopic Mass: 486.29813906
• SMILES: [C@@H]1([C@@H](C(=C)[C@H]2[C@](C1)([C@@H]1[C@@]([C@H](C2=O)O)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@H]1C)C)C)C)C)O)O
• Canonical SMILES: O=C1[C@H]2C(=C)[C@@H](O)[C@@H](C[C@]2(C)[C@@H]2[C@]([C@H]1O)(C)[C@]1(C)CC[C@@]3([C@H](C1=CC2)[C@@H](C)[C@@H](CC3)C)C(=O)O)O
• InChI: InChI=1S/C29H42O6/c1-14-9-10-29(25(34)35)12-11-27(5)17(20(29)15(14)2)7-8-19-26(4)13-18(30)22(31)16(3)21(26)23(32)24(33)28(19,27)6/h7,14-15,18-22,24,30-31,33H,3,8-13H2,1-2,4-6H3,(H,34,35)/t14-,15+,18-,19-,20+,21-,22-,24+,26-,27-,28+,29+/m1/s1
• InChIKey: SEIDNRPNKUPVMO-IUHFOTGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4aS,6aR,6bR,7R,8aR,10R,11R,12aR,12bR,14bS)-7,10,11-trihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC Traditional name: (1S,2R,4aS,6aR,6bR,7R,8aR,10R,11R,12aR,12bR,14bS)-7,10,11-trihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-8-oxo-1,2,3,4,5,6,7,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: BBP02585

CALCULATED PROPERTIES

• Acid pKa: 4.5148215
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.1940982
• LogD (pH = 7.4): 0.42381966
• Log P: 3.2208
• Molar Refractivity: 132.3674 cm^3
• Polarizability: 52.474583 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder