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-phenoxybutan-1-one

• ChemBase ID: 224159
• Molecular Formular: C37H56O2S
• Molecular Mass: 564.90434
• Monoisotopic Mass: 564.40010203
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](SC(=O)C(Oc3ccccc3)CC)CC4)C)CC2)CCC1C(CCCC(C)C)C)C
• Canonical SMILES: CCC(C(=O)S[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C(CCCC(C)C)C)C)C1)C)Oc1ccccc1
• InChI: InChI=1S/C37H56O2S/c1-7-34(39-28-14-9-8-10-15-28)35(38)40-29-20-22-36(5)27(24-29)16-17-30-32-19-18-31(26(4)13-11-12-25(2)3)37(32,6)23-21-33(30)36/h8-10,14-16,25-26,29-34H,7,11-13,17-24H2,1-6H3/t26?,29-,30?,31?,32?,33?,34?,36-,37+/m0/s1
• InChIKey: YEWJETVSCUWSGT-RQJFDIFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-phenoxybutan-1-one
• IUPAC Traditional name: 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-phenoxybutan-1-one

Database IDs

• PubChem SID: 164280069
• PubChem CID: 51052145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.709278
• LogD (pH = 7.4): 10.709278
• Log P: 10.709278
• Molar Refractivity: 171.1421 cm^3
• Polarizability: 68.18125 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds