(2E)-1-{[(2R,5S,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}-2-methyl-3-phenylprop-2-en-1-one

• ChemBase ID: 224211
• Molecular Formular: C37H54OS
• Molecular Mass: 546.88906
• Monoisotopic Mass: 546.38953735
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](SC(=O)/C(=C/c3ccccc3)/C)CC4)C)CC2)CCC1C(CCCC(C)C)C)C
• Canonical SMILES: CC(CCCC(C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)/C(=C/c1ccccc1)/C)C)C
• InChI: InChI=1S/C37H54OS/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(19-21-36(29,5)34(31)20-22-37(32,33)6)39-35(38)27(4)23-28-13-8-7-9-14-28/h7-9,13-15,23,25-26,30-34H,10-12,16-22,24H2,1-6H3/b27-23+/t26?,30-,31?,32?,33?,34?,36-,37+/m0/s1
• InChIKey: XPGJTNGXZCEOMN-NCXIWJCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{[(2R,5S,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}-2-methyl-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{[(2R,5S,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}-2-methyl-3-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164280121
• PubChem CID: 51052196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.089404
• LogD (pH = 7.4): 11.089404
• Log P: 11.089404
• Molar Refractivity: 170.9354 cm^3
• Polarizability: 67.379395 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds