(2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-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: 305310
• Molecular Formular: C31H48O7
• Molecular Mass: 532.70862
• Monoisotopic Mass: 532.34000388
• SMILES: [C@H]1([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@](C1)(C)C(=O)OC)C)C)C)(C)CO)O)O
• Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O)C(=O)O
• InChI: InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
• InChIKey: CYJWWQALTIKOAG-FLORRLIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-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: (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: NPD; Phytolaccagenin

Database IDs

• CAS Number: 1802-12-6

CALCULATED PROPERTIES

• Acid pKa: 4.5206747
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.5553286
• LogD (pH = 7.4): 0.78455687
• Log P: 3.5767453
• Molar Refractivity: 143.247 cm^3
• Polarizability: 57.105522 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder