2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

• ChemBase ID: 210331
• Molecular Formular: C35H44N2O7
• Molecular Mass: 604.73306
• Monoisotopic Mass: 604.31485176
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3c[nH]c4c3cccc4)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C35H44N2O7/c1-33-14-11-23(38)17-22(33)7-8-25-26-12-15-35(43,34(26,2)18-28(39)32(25)33)29(40)20-44-31(42)10-9-30(41)36-16-13-21-19-37-27-6-4-3-5-24(21)27/h3-6,17,19,25-26,28,32,37,39,43H,7-16,18,20H2,1-2H3,(H,36,41)/t25-,26-,28-,32+,33-,34-,35-/m0/s1
• InChIKey: YFPKYHHHAXMGJY-IJZXEKKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164266241
• PubChem CID: 16403238

CALCULATED PROPERTIES

• Acid pKa: 12.609432
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.0697842
• LogD (pH = 7.4): 3.0697818
• Log P: 3.0697844
• Molar Refractivity: 164.6178 cm^3
• Polarizability: 65.46016 Å^3
• Polar Surface Area: 145.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds