(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-6a-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6b,9,9,12a-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: 305468
• Molecular Formular: C48H60O10
• Molecular Mass: 796.984
• Monoisotopic Mass: 796.41864812
• 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(C1)(C)C)COC(=O)/C=C/c1ccc(c(c1)O)O)C)C)(C)C)OC(=O)/C=C/c1cc(c(cc1)O)O
• Canonical SMILES: O=C(OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)/C=C/c1ccc(c(c1)O)O)CC(CC3)(C)C)C(=O)O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C48H60O10/c1-43(2)21-22-47(42(55)56)23-24-48(28-57-40(53)15-9-29-7-12-33(49)35(51)25-29)31(32(47)27-43)11-14-38-45(5)19-18-39(44(3,4)37(45)17-20-46(38,48)6)58-41(54)16-10-30-8-13-34(50)36(52)26-30/h7-13,15-16,25-26,32,37-39,49-52H,14,17-24,27-28H2,1-6H3,(H,55,56)/b15-9+,16-10+/t32-,37-,38+,39-,45-,46+,47-,48-/m0/s1
• InChIKey: OQOHHYHCCUJBHE-HQEPTUIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-6a-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6b,9,9,12a-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,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-6a-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: Myriceric acid C

Database IDs

• CAS Number: 162059-94-1

CALCULATED PROPERTIES

• Acid pKa: 4.486438
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 9.115011
• LogD (pH = 7.4): 7.334377
• Log P: 10.1675825
• Molar Refractivity: 222.4582 cm^3
• Polarizability: 86.466805 Å^3
• Polar Surface Area: 170.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder