(4R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-10-oxo-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: 305692
• Molecular Formular: C35H52O5
• Molecular Mass: 552.78438
• Monoisotopic Mass: 552.38147476
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)OC(=O)/C(=C\C)/C)C(=O)O)C)C)C)(C)C
• Canonical SMILES: C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)/C
• InChI: InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
• InChIKey: KCLIRHUTOPOHKJ-LSZVMECJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-10-oxo-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: (4R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• Synonyms: Lantadene A; Rehmannic acid

Database IDs

• CAS Number: 467-81-2

CALCULATED PROPERTIES

• Acid pKa: 4.5683923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.1618996
• LogD (pH = 7.4): 5.3876066
• Log P: 8.140488
• Molar Refractivity: 158.1475 cm^3
• Polarizability: 62.41058 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5