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

• ChemBase ID: 181212
• Molecular Formular: C21H31BrO3
• Molecular Mass: 411.37304
• Monoisotopic Mass: 410.14565685
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)C)CC2)C[C@H](C1=O)Br)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1C[C@H](C2=O)Br)C)C
• InChI: InChI=1S/C21H31BrO3/c1-12(23)25-14-6-8-20(2)13(10-14)4-5-15-16(20)7-9-21(3)17(15)11-18(22)19(21)24/h13-18H,4-11H2,1-3H3/t13-,14?,15?,16?,17?,18+,20-,21-/m0/s1
• InChIKey: VJGLIYQCQCELBZ-ULDSNFROSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237122
• PubChem CID: 16395154

CALCULATED PROPERTIES

• Acid pKa: 17.860983
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.877431
• LogD (pH = 7.4): 4.877431
• Log P: 4.877431
• Molar Refractivity: 100.4871 cm^3
• Polarizability: 40.006245 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds