(1S,2R,5S,7R,10S,11S,14R,15R)-7-bromo-5-chloro-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-8-one

• ChemBase ID: 209268
• Molecular Formular: C29H48BrClO
• Molecular Mass: 528.04782
• Monoisotopic Mass: 526.25770584
• SMILES: [C@@]12([C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@@H](CC[C@@H](C(C)C)CC)C)(CC3)C)CC1=O)(CC[C@@H](C2)Cl)C)Br
• Canonical SMILES: CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@]1(C)CC[C@@H](C2)Cl)Br)C
• InChI: InChI=1S/C29H48BrClO/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(32)29(30)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-25H,7-17H2,1-6H3/t19-,20+,21+,22+,23-,24+,25+,27-,28-,29+/m1/s1
• InChIKey: IEJKMUZABMNWPG-DYWRDPKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,10S,11S,14R,15R)-7-bromo-5-chloro-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-8-one
• IUPAC Traditional name: (1S,2R,5S,7R,10S,11S,14R,15R)-7-bromo-5-chloro-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-8-one

Database IDs

• PubChem SID: 164265178
• PubChem CID: 16402690

CALCULATED PROPERTIES

• Acid pKa: 19.343704
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.401265
• LogD (pH = 7.4): 9.401265
• Log P: 9.401265
• Molar Refractivity: 140.0253 cm^3
• Polarizability: 55.695095 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds