(1S,2R,5S,7S,10S,11S,14R,15R)-5-bromo-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-8-one

• ChemBase ID: 209482
• Molecular Formular: C28H45BrO
• Molecular Mass: 477.5603
• Monoisotopic Mass: 476.26537806
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@@H](/C=C/[C@@H](C(C)C)C)C)(CC3)C)CC(=O)[C@H]1C[C@H](CC2)Br)C
• Canonical SMILES: Br[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
• InChI: InChI=1S/C28H45BrO/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,17-25H,9-16H2,1-6H3/b8-7+/t18-,19+,20-,21-,22+,23-,24-,25+,27+,28+/m0/s1
• InChIKey: UIBBRXVBQYADRW-LVDAEEOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7S,10S,11S,14R,15R)-5-bromo-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-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,7S,10S,11S,14R,15R)-5-bromo-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-8-one

Database IDs

• PubChem SID: 164265392
• PubChem CID: 14311634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.060403
• LogD (pH = 7.4): 8.060403
• Log P: 8.060403
• Molar Refractivity: 132.1335 cm^3
• Polarizability: 51.766373 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds