(2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-ol

• ChemBase ID: 205124
• Molecular Formular: C30H50O
• Molecular Mass: 426.7174
• Monoisotopic Mass: 426.38616622
• SMILES: C12=CC[C@@H]3[C@@](C1CC[C@]1(C2CC[C@@H]1[C@@H](CC/C(=C/C)/C(C)C)C)C)(CC[C@@H]([C@H]3C)O)C
• Canonical SMILES: C/C=C(\C(C)C)/CC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C
• InChI: InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26?,27?,28+,29-,30+/m1/s1
• InChIKey: LPZCCMIISIBREI-OPQCMHENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-ol
• IUPAC Traditional name: (2S,5S,6S,7S,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-ol

Database IDs

• PubChem SID: 164261034
• PubChem CID: 16401300

CALCULATED PROPERTIES

• Acid pKa: 18.957638
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.80387
• LogD (pH = 7.4): 7.80387
• Log P: 7.80387
• Molar Refractivity: 135.0877 cm^3
• Polarizability: 53.283455 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds