(1R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,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: 305151
• Molecular Formular: C30H46O5
• Molecular Mass: 486.68324
• Monoisotopic Mass: 486.33452457
• 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(=C)[C@@H]1C)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]2[C@@H](C)C(=C)CC1)C(=O)O)C)C
• InChI: InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1
• InChIKey: FFMVHFPLIIYYNC-QXIFDOFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,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: (1R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: Actinidic acid

Database IDs

• CAS Number: 341971-45-7

CALCULATED PROPERTIES

• Acid pKa: 4.7179866
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.0308504
• LogD (pH = 7.4): 1.2532669
• Log P: 3.8784847
• Molar Refractivity: 136.6117 cm^3
• Polarizability: 54.2256 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder