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

• ChemBase ID: 192117
• Molecular Formular: C29H49BrO
• Molecular Mass: 493.60276
• Monoisotopic Mass: 492.29667819
• SMILES: [C@]12(C3C(C4[C@@](C(CC4)[C@@H](CCC(C(C)C)CC)C)(CC3)C)CC(=O)[C@H]1C[C@H](CC2)Br)C
• Canonical SMILES: CCC(C(C)C)CC[C@H](C1CCC2[C@]1(C)CCC1C2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)Br)C
• InChI: InChI=1S/C29H49BrO/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-26H,7-17H2,1-6H3/t19-,20?,21+,22?,23?,24?,25?,26-,28-,29-/m1/s1
• InChIKey: KBSDBYDTKXUZDW-LGPFMKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,7S,15R)-5-bromo-14-[(2R)-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: (2R,5S,7S,15R)-5-bromo-14-[(2R)-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: 164248027
• PubChem CID: 16397792

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.866893
• LogD (pH = 7.4): 8.866893
• Log P: 8.866893
• Molar Refractivity: 135.6179 cm^3
• Polarizability: 53.84895 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