(2S,7S,13R,14R,15S)-14-acetyl-14-bromo-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 184694
• Molecular Formular: C24H37BrO3
• Molecular Mass: 453.45278
• Monoisotopic Mass: 452.19260704
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)C)CC2)C[C@H]([C@@]1(C(=O)C)Br)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1C[C@H]([C@]2(Br)C(=O)C)C)C)C
• InChI: InChI=1S/C24H37BrO3/c1-14-12-21-19-7-6-17-13-18(28-16(3)27)8-10-22(17,4)20(19)9-11-23(21,5)24(14,25)15(2)26/h14,17-21H,6-13H2,1-5H3/t14-,17+,18?,19?,20?,21?,22+,23+,24+/m1/s1
• InChIKey: UZRDIAJZUXAVEP-XLFGYDFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240604
• PubChem CID: 16396057

CALCULATED PROPERTIES

• Acid pKa: 18.43505
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.585698
• LogD (pH = 7.4): 5.585698
• Log P: 5.585698
• Molar Refractivity: 113.9643 cm^3
• Polarizability: 45.49532 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds