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

• ChemBase ID: 208535
• 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)NCc1ncccc1)C)C
• Canonical SMILES: O=C(NCc1ccccn1)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/c1-28-14-12-21(32)17-19(28)6-7-22-23-8-9-25(29(23,2)15-13-24(22)28)35-27(34)11-10-26(33)31-18-20-5-3-4-16-30-20/h3-5,16-17,22-25H,6-15,18H2,1-2H3,(H,31,33)/t22-,23-,24-,25?,28-,29-/m0/s1
• InChIKey: NSEAYFHZZQUXNV-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-2-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-2-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164264445
• PubChem CID: 16402306

CALCULATED PROPERTIES

• Acid pKa: 15.21801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.618435
• LogD (pH = 7.4): 3.6361861
• Log P: 3.6364174
• Molar Refractivity: 133.127 cm^3
• Polarizability: 52.51732 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds