(2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

• ChemBase ID: 127530
• Molecular Formular: C30H44O7
• Molecular Mass: 516.66616
• Monoisotopic Mass: 516.30870375
• SMILES: OC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
• Canonical SMILES: O=C(C[C@H](C(=O)O)C)C[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C
• InChI: InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1
• InChIKey: DYOKDAQBNHPJFD-JNTBEZBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid
• IUPAC Traditional name: ganoderic acid
• Synonyms: Ganoderic acid

Database IDs

• CAS Number: 81907-62-2
• PubChem SID: 162221849
• PubChem CID: 471002
• Chemspider ID: 413668
• Wikipedia Title: Ganoderic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.3517585
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.1271193
• LogD (pH = 7.4): 0.37866804
• Log P: 3.303382
• Molar Refractivity: 138.9293 cm^3
• Polarizability: 54.83283 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false