(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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: 306095
• Molecular Formular: C39H60O9
• Molecular Mass: 672.8883
• Monoisotopic Mass: 672.4237335
• 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)CCC(C1)(C)C)C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)OC(=O)C
• InChI: InChI=1S/C39H60O9/c1-22(40)46-26-21-45-32(30(42)31(26)47-23(2)41)48-29-13-14-36(7)27(35(29,5)6)12-15-38(9)28(36)11-10-24-25-20-34(3,4)16-18-39(25,33(43)44)19-17-37(24,38)8/h10,25-32,42H,11-21H2,1-9H3,(H,43,44)/t25-,26+,27-,28+,29-,30+,31-,32-,36-,37+,38+,39-/m0/s1
• InChIKey: FHOPWVQQVDYOAU-QBDRJADLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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: (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: BBP02817

CALCULATED PROPERTIES

• Acid pKa: 4.7442594
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.5113535
• LogD (pH = 7.4): 3.734394
• Log P: 6.3365836
• Molar Refractivity: 178.3783 cm^3
• Polarizability: 72.03106 Å^3
• Polar Surface Area: 128.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder