(2S,4S,4aR,6aS,6bR,8aR,10R,12aR,12bR,14bS)-4,10-dihydroxy-2,4a,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-2-carboxylic acid

• ChemBase ID: 305522
• Molecular Formular: C30H48O4
• Molecular Mass: 472.69972
• Monoisotopic Mass: 472.35526002
• 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)[C@H](C[C@@](C1)(C)C(=O)O)O)C)C)C)(C)C)O
• Canonical SMILES: O[C@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1
• InChIKey: JTBGJQZJEYVBJZ-SXKKXCELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,4aR,6aS,6bR,8aR,10R,12aR,12bR,14bS)-4,10-dihydroxy-2,4a,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-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,4aR,6aS,6bR,8aR,10R,12aR,12bR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid
• Synonyms: Triptocallic acid D

Database IDs

• CAS Number: 201534-09-0

CALCULATED PROPERTIES

• Acid pKa: 4.5133758
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.3360133
• LogD (pH = 7.4): 2.565887
• Log P: 5.3640223
• Molar Refractivity: 135.14 cm^3
• Polarizability: 53.8447 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder