(1R,2R,7R,11S,14S,15S)-14-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

• ChemBase ID: 304980
• Molecular Formular: C31H52O4
• Molecular Mass: 488.74218
• Monoisotopic Mass: 488.38656014
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H](C)C[C@H]([C@@H](C(C)(C)OC)O)O)C)C)C)(C)C
• Canonical SMILES: COC([C@H]([C@@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)O)O)(C)C
• InChI: InChI=1S/C31H52O4/c1-19(18-23(32)26(34)28(4,5)35-9)20-12-16-31(8)22-10-11-24-27(2,3)25(33)14-15-29(24,6)21(22)13-17-30(20,31)7/h10,19-21,23-24,26,32,34H,11-18H2,1-9H3/t19-,20-,21-,23+,24-,26-,29+,30-,31+/m0/s1
• InChIKey: OCURJKDUYAFAQG-PVZPVLANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7R,11S,14S,15S)-14-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• IUPAC Traditional name: (1R,2R,7R,11S,14S,15S)-14-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• Synonyms: Phellochin

Database IDs

• CAS Number: 115334-04-8

CALCULATED PROPERTIES

• Acid pKa: 13.047016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.741642
• LogD (pH = 7.4): 5.741641
• Log P: 5.741642
• Molar Refractivity: 142.4493 cm^3
• Polarizability: 56.672924 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder