(4aS,6aR,6bR,10S,12aR,14aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-docosahydropicene-4a-carboxylic acid

• ChemBase ID: 184314
• Molecular Formular: C30H50O3
• Molecular Mass: 458.7162
• Monoisotopic Mass: 458.37599546
• SMILES: [C@@]12([C@]3([C@@H]([C@H]4[C@@](C(=O)O)(CC3)CCC(C4)(C)C)CCC1[C@@]1(C(C([C@H](CC1)O)(C)C)CC2)C)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
• InChI: InChI=1S/C30H50O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h19-23,31H,8-18H2,1-7H3,(H,32,33)/t19-,20+,21?,22?,23+,27+,28-,29-,30+/m1/s1
• InChIKey: JKLISIRFYWXLQG-NQKKGPOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6aR,6bR,10S,12aR,14aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-docosahydropicene-4a-carboxylic acid
• IUPAC Traditional name: (4aS,6aR,6bR,10S,12aR,14aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-hexadecahydropicene-4a-carboxylic acid

Database IDs

• PubChem SID: 164240224
• PubChem CID: 16395940

CALCULATED PROPERTIES

• Acid pKa: 4.774486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.2007113
• LogD (pH = 7.4): 4.424927
• Log P: 7.000413
• Molar Refractivity: 132.7745 cm^3
• Polarizability: 53.470753 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds