(2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),9-dien-5-ol

• ChemBase ID: 304640
• Molecular Formular: C30H48O2
• Molecular Mass: 440.70092
• Monoisotopic Mass: 440.36543078
• SMILES: C1[C@@H](C([C@H]2[C@](C1)(C1=CC[C@]3([C@](C1=CC2)(CC[C@@H]3[C@H](C)CC/C=C(/CO)\C)C)C)C)(C)C)O
• Canonical SMILES: OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C
• InChI: InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1
• InChIKey: AOXXVRDKZLRGTJ-AZIDVCJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),9-dien-5-ol
• IUPAC Traditional name: (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),9-dien-5-ol
• Synonyms: Ganodermadiol; Ganoderol B

Database IDs

• CAS Number: 104700-96-1

CALCULATED PROPERTIES

• Acid pKa: 16.644024
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.0639796
• LogD (pH = 7.4): 6.0639796
• Log P: 6.0639796
• Molar Refractivity: 137.436 cm^3
• Polarizability: 53.62922 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder