(1S,2R,5R,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl (4S)-5-acetamido-4-methylpentanoate

• ChemBase ID: 210708
• Molecular Formular: C31H48N2O6
• Molecular Mass: 544.72262
• Monoisotopic Mass: 544.35123727
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC2)C[C@@H]([C@@H]1NC(=O)C)OC(=O)CC[C@@H](CNC(=O)C)C)C
• Canonical SMILES: C[C@@H](CCC(=O)O[C@H]1C[C@@H]2[C@]([C@H]1NC(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)CNC(=O)C
• InChI: InChI=1S/C31H48N2O6/c1-18(17-32-19(2)34)7-10-28(37)39-27-16-26-24-9-8-22-15-23(38-21(4)36)11-13-30(22,5)25(24)12-14-31(26,6)29(27)33-20(3)35/h8,18,23-27,29H,7,9-17H2,1-6H3,(H,32,34)(H,33,35)/t18-,23+,24+,25-,26-,27-,29-,30-,31-/m0/s1
• InChIKey: HEYJVVQXQATVDL-LEWCBQOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl (4S)-5-acetamido-4-methylpentanoate
• IUPAC Traditional name: (1S,2R,5R,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl (4S)-5-acetamido-4-methylpentanoate

Database IDs

• PubChem SID: 164266618
• PubChem CID: 16403446

CALCULATED PROPERTIES

• Acid pKa: 15.350961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.547418
• LogD (pH = 7.4): 2.5474215
• Log P: 2.5474215
• Molar Refractivity: 147.5775 cm^3
• Polarizability: 58.640324 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds