2-bromo-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}-3-methylbutan-1-one

• ChemBase ID: 224182
• Molecular Formular: C32H53BrOS
• Molecular Mass: 565.73162
• Monoisotopic Mass: 564.30004932
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](SC(=O)C(Br)C(C)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(C)C)Br)C)C
• InChI: InChI=1S/C32H53BrOS/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(35-30(34)29(33)21(3)4)15-17-31(23,6)28(25)16-18-32(26,27)7/h11,20-22,24-29H,8-10,12-19H2,1-7H3/t22?,24-,25?,26?,27?,28?,29?,31-,32+/m0/s1
• InChIKey: RHVUWCOPIAXOFJ-KJRIODSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-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}-3-methylbutan-1-one
• IUPAC Traditional name: 2-bromo-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}-3-methylbutan-1-one

Database IDs

• PubChem SID: 164280092
• PubChem CID: 51052167

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.280187
• LogD (pH = 7.4): 10.280187
• Log P: 10.280187
• Molar Refractivity: 157.3883 cm^3
• Polarizability: 62.238693 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