(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-[(pyridin-3-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 208037
• Molecular Formular: C29H38N2O4
• Molecular Mass: 478.62302
• Monoisotopic Mass: 478.28315771
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NCc1cnccc1)C)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C29H38N2O4/c1-28-13-11-21(32)16-20(28)5-6-22-23-7-8-25(29(23,2)14-12-24(22)28)35-27(34)10-9-26(33)31-18-19-4-3-15-30-17-19/h3-4,15-17,22-25H,5-14,18H2,1-2H3,(H,31,33)/t22-,23-,24-,25?,28-,29-/m0/s1
• InChIKey: RYPQXZVEPYOORM-LAIXRQSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-[(pyridin-3-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-[(pyridin-3-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164263947
• PubChem CID: 16402049

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.270389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4824064
• LogD (pH = 7.4): 3.553932
• Log P: 3.5549457
• Molar Refractivity: 133.6492 cm^3
• Polarizability: 52.51648 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 7

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds