(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

• ChemBase ID: 189984
• Molecular Formular: C33H42N2O4
• Molecular Mass: 530.69758
• Monoisotopic Mass: 530.31445783
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H42N2O4/c1-32-16-13-23(36)19-22(32)7-8-25-26-9-10-29(33(26,2)17-14-27(25)32)39-31(38)12-11-30(37)34-18-15-21-20-35-28-6-4-3-5-24(21)28/h3-6,19-20,25-27,29,35H,7-18H2,1-2H3,(H,34,37)/t25?,26?,27?,29?,32-,33-/m0/s1
• InChIKey: RYUZWKQPBYZZGG-MVJNKJBNSA-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-{[2-(1H-indol-3-yl)ethyl]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-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164245894
• PubChem CID: 16397402

CALCULATED PROPERTIES

• Acid pKa: 15.664829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1600413
• LogD (pH = 7.4): 5.1600413
• Log P: 5.1600413
• Molar Refractivity: 151.6476 cm^3
• Polarizability: 60.46371 Å^3
• Polar Surface Area: 88.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds