(2S,7S,14R,15S)-14-acetyl-13-bromo-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 182362
• Molecular Formular: C21H31BrO3
• Molecular Mass: 411.37304
• Monoisotopic Mass: 410.14565685
• SMILES: [C@]12([C@](C(CC1C1C([C@@]3([C@H](CC(=O)CC3)CC1)C)CC2)Br)(C(=O)C)O)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC([C@]2(O)C(=O)C)Br)C)C
• InChI: InChI=1S/C21H31BrO3/c1-12(23)21(25)18(22)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h13,15-18,25H,4-11H2,1-3H3/t13-,15?,16?,17?,18?,19-,20-,21+/m0/s1
• InChIKey: MSDUIUROIVNMLS-MGHAMAKZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238272
• PubChem CID: 16395427

CALCULATED PROPERTIES

• Acid pKa: 11.948336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9121969
• LogD (pH = 7.4): 3.912185
• Log P: 3.912197
• Molar Refractivity: 100.6746 cm^3
• Polarizability: 39.93512 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds