(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-[(pyridin-4-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 189823
• Molecular Formular: C29H38N2O4
• Molecular Mass: 478.62302
• Monoisotopic Mass: 478.28315771
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCc1ccncc1)C)C
• Canonical SMILES: O=C(NCc1ccncc1)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C29H38N2O4/c1-28-13-9-21(32)17-20(28)3-4-22-23-5-6-25(29(23,2)14-10-24(22)28)35-27(34)8-7-26(33)31-18-19-11-15-30-16-12-19/h11-12,15-17,22-25H,3-10,13-14,18H2,1-2H3,(H,31,33)/t22?,23?,24?,25?,28-,29-/m0/s1
• InChIKey: JGJQZNDVUNQLFZ-WEZGQCIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-[(pyridin-4-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-[(pyridin-4-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164245733
• PubChem CID: 16397361

CALCULATED PROPERTIES

• Acid pKa: 15.270703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4452584
• LogD (pH = 7.4): 3.5533245
• Log P: 3.5549457
• Molar Refractivity: 133.6492 cm^3
• Polarizability: 52.516224 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds