(4aS,6aS,6bR,8aR,9R,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,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-carboxylic acid

• ChemBase ID: 304063
• Molecular Formular: C30H48O5
• Molecular Mass: 488.69912
• Monoisotopic Mass: 488.35017464
• 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)CCC(C1)(C)C)C)C)C)(C)CO)O)O
• Canonical SMILES: OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C
• InChI: InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1
• InChIKey: RWNHLTKFBKYDOJ-LHFSSXJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6aS,6bR,8aR,9R,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,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-carboxylic acid
• IUPAC Traditional name: (4aS,6aS,6bR,8aR,9R,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: 2α,3α,23-Trihydroxyolean-12-en-28-oic acid

Database IDs

• CAS Number: 102519-34-6

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.7442594
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.4139285
• LogD (pH = 7.4): 1.636974
• Log P: 4.2391586
• Molar Refractivity: 136.7607 cm^3
• Polarizability: 54.46818 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0