(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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: 305147
• Molecular Formular: C29H44O3
• Molecular Mass: 440.65786
• Monoisotopic Mass: 440.32904527
• 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(=C)C1)C)C)C)(C)C)O
• Canonical SMILES: C=C1CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O
• InChI: InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23+,26-,27+,28+,29-/m0/s1
• InChIKey: XWVVPZWKCNXREE-WPLIZOQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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,10R,12aR,12bR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: 3α-Hydroxy-30-noroleana -12,20(29)-dien-28-oic acid; 3-Epiakebonoic acid

Database IDs

• CAS Number: 104777-61-9

CALCULATED PROPERTIES

• Acid pKa: 4.69101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.076302
• LogD (pH = 7.4): 3.2984483
• Log P: 5.9471407
• Molar Refractivity: 128.9269 cm^3
• Polarizability: 51.14834 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0