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

• ChemBase ID: 191447
• Molecular Formular: C29H42N2O5
• Molecular Mass: 498.65418
• Monoisotopic Mass: 498.30937245
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NC1C(=O)NCCCC1)C)C
• Canonical SMILES: O=C(NC1CCCCNC1=O)CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C29H42N2O5/c1-28-14-12-19(32)17-18(28)6-7-20-21-8-9-24(29(21,2)15-13-22(20)28)36-26(34)11-10-25(33)31-23-5-3-4-16-30-27(23)35/h17,20-24H,3-16H2,1-2H3,(H,30,35)(H,31,33)/t20-,21-,22-,23?,24?,28-,29-/m0/s1
• InChIKey: MCPMIWGRLMMYAQ-ZPDSOZSESA-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-[(2-oxoazepan-3-yl)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-[(2-oxoazepan-3-yl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164247357
• PubChem CID: 16397664

CALCULATED PROPERTIES

• Acid pKa: 12.678394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.005184
• LogD (pH = 7.4): 3.005182
• Log P: 3.0051842
• Molar Refractivity: 135.8843 cm^3
• Polarizability: 53.53263 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds