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

• ChemBase ID: 186821
• Molecular Formular: C35H44N2O6
• Molecular Mass: 588.73366
• Monoisotopic Mass: 588.31993714
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H44N2O6/c1-34-16-14-23(38)19-22(34)8-9-25-26-10-11-30(35(26,2)17-15-27(25)34)43-32(40)13-12-31(39)37-29(33(41)42-3)18-21-20-36-28-7-5-4-6-24(21)28/h4-7,19-20,25-27,29-30,36H,8-18H2,1-3H3,(H,37,39)/t25?,26?,27?,29?,30?,34-,35-/m0/s1
• InChIKey: KTFDPWUAYAXAMM-IYGMOIEOSA-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-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]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-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164242731
• PubChem CID: 16396670

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 12.4444685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.995875
• LogD (pH = 7.4): 4.9958715
• Log P: 4.995875
• Molar Refractivity: 162.2466 cm^3
• Polarizability: 64.90524 Å^3
• Polar Surface Area: 114.56 Å^2
• Rotatable Bonds: 10

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds