2-bromo-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}hexan-1-one

• ChemBase ID: 208529
• Molecular Formular: C33H55BrOS
• Molecular Mass: 579.7582
• Monoisotopic Mass: 578.31569938
• 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)C(Br)CCCC)CC2)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)C(CCCC)Br
• InChI: InChI=1S/C33H55BrOS/c1-5-7-9-10-11-12-13-24-16-18-28-27-17-15-25-23-26(36-31(35)30(34)14-8-6-2)19-21-33(25,4)29(27)20-22-32(24,28)3/h15,24,26-30H,5-14,16-23H2,1-4H3/t24-,26-,27-,28-,29-,30?,32+,33-/m0/s1
• InChIKey: UAMJDBHGEBLGGF-AGTDQCONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-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}hexan-1-one
• IUPAC Traditional name: 2-bromo-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}hexan-1-one

Database IDs

• PubChem SID: 164264439
• PubChem CID: 16402299

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.119451
• LogD (pH = 7.4): 11.119451
• Log P: 11.119451
• Molar Refractivity: 162.2235 cm^3
• Polarizability: 64.079445 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds