(1S,2S,5R,7S,10R,11S,13R,14R,15S)-14-acetyl-13-bromo-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 210807
• Molecular Formular: C23H35BrO4
• Molecular Mass: 455.4256
• Monoisotopic Mass: 454.1718716
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@H](OC(=O)C)CC3)CC1)C)CC2)Br)(C(=O)C)O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)Br)C)C
• InChI: InChI=1S/C23H35BrO4/c1-13(25)23(27)20(24)12-19-17-6-5-15-11-16(28-14(2)26)7-9-21(15,3)18(17)8-10-22(19,23)4/h15-20,27H,5-12H2,1-4H3/t15-,16+,17+,18-,19-,20+,21-,22-,23+/m0/s1
• InChIKey: GEVAMMLEIGNEOT-XIWCDJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7S,10R,11S,13R,14R,15S)-14-acetyl-13-bromo-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (1S,2S,5R,7S,10R,11S,13R,14R,15S)-14-acetyl-13-bromo-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164266717
• PubChem CID: 16403499

CALCULATED PROPERTIES

• Acid pKa: 11.948336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1458216
• LogD (pH = 7.4): 4.1458097
• Log P: 4.1458216
• Molar Refractivity: 110.8542 cm^3
• Polarizability: 44.32801 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds