(2R,5S,15R)-7-bromo-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl benzoate

• ChemBase ID: 224227
• Molecular Formular: C34H51BrO2
• Molecular Mass: 571.67154
• Monoisotopic Mass: 570.30724287
• SMILES: [C@@]12(C(C3C([C@@]4(C(C[C@@H](OC(=O)c5ccccc5)CC4)(CC3)Br)C)CC2)CCC1C(CCCC(C)C)C)C
• Canonical SMILES: CC(CCCC(C1CCC2[C@]1(C)CCC1C2CCC2([C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)Br)C)C
• InChI: InChI=1S/C34H51BrO2/c1-23(2)10-9-11-24(3)28-14-15-29-27-17-21-34(35)22-26(37-31(36)25-12-7-6-8-13-25)16-20-33(34,5)30(27)18-19-32(28,29)4/h6-8,12-13,23-24,26-30H,9-11,14-22H2,1-5H3/t24?,26-,27?,28?,29?,30?,32+,33+,34?/m0/s1
• InChIKey: FDBPYUWAGXOMIE-RIVAASPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-7-bromo-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl benzoate
• IUPAC Traditional name: (2R,5S,15R)-7-bromo-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl benzoate

Database IDs

• PubChem SID: 164280137
• PubChem CID: 51052211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.321762
• LogD (pH = 7.4): 10.321762
• Log P: 10.321762
• Molar Refractivity: 157.1075 cm^3
• Polarizability: 62.26669 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds