1-{[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}dodecan-1-one

• ChemBase ID: 207905
• Molecular Formular: C39H68OS
• Molecular Mass: 585.02162
• Monoisotopic Mass: 584.4990878
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](SC(=O)CCCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCCC(=O)S[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C39H68OS/c1-5-7-9-11-13-14-15-17-19-21-37(40)41-33-26-28-39(4)32(30-33)22-24-34-35-25-23-31(20-18-16-12-10-8-6-2)38(35,3)29-27-36(34)39/h22,31,33-36H,5-21,23-30H2,1-4H3/t31-,33-,34-,35-,36-,38+,39-/m0/s1
• InChIKey: QZALWVBUDXNDDH-HFGOEAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}dodecan-1-one
• IUPAC Traditional name: 1-{[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}dodecan-1-one

Database IDs

• PubChem SID: 164263815
• PubChem CID: 16401982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.117841
• LogD (pH = 7.4): 13.117841
• Log P: 13.117841
• Molar Refractivity: 182.3028 cm^3
• Polarizability: 72.67549 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds