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

• ChemBase ID: 304649
• Molecular Formular: C30H46O5
• Molecular Mass: 486.68324
• Monoisotopic Mass: 486.33452457
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@H]1C)C)C(=O)O)C)C)(C)C)O
• Canonical SMILES: C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O
• InChI: InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1
• InChIKey: OJUYFGQEMPENCE-DPKHZRJYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 465-74-7

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 4.2258043
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.785825
• LogD (pH = 7.4): 0.25191954
• Log P: 5.773498
• Molar Refractivity: 135.4152 cm^3
• Polarizability: 53.74267 Å^3
• Polar Surface Area: 94.83 Å^2

PROPERTIES

Physical Property

• Apperance: Powder