2-bromo-1-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

• ChemBase ID: 208270
• Molecular Formular: C22H35BrO3
• Molecular Mass: 427.4155
• Monoisotopic Mass: 426.17695698
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@@H](CC4)O)C)CC2)C[C@H]([C@@]1(C(=O)CBr)O)C)C
• Canonical SMILES: BrCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
• InChI: InChI=1S/C22H35BrO3/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h13-18,24,26H,4-12H2,1-3H3/t13-,14+,15-,16-,17+,18+,20+,21+,22+/m1/s1
• InChIKey: QJSUZHISHKPESJ-JEXSJDKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethanone

Database IDs

• PubChem SID: 164264180
• PubChem CID: 11876270

CALCULATED PROPERTIES

• Acid pKa: 12.519614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.327325
• LogD (pH = 7.4): 4.3273215
• Log P: 4.327325
• Molar Refractivity: 106.515 cm^3
• Polarizability: 42.30224 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds