methyl 2-[2-({[(2R,5E,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 187612
• Molecular Formular: C35H43N3O5
• Molecular Mass: 585.73302
• Monoisotopic Mass: 585.32027149
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C35H43N3O5/c1-5-35(41)17-14-28-26-11-10-23-19-24(12-15-33(23,2)27(26)13-16-34(28,35)3)38-43-21-31(39)37-30(32(40)42-4)18-22-20-36-29-9-7-6-8-25(22)29/h1,6-9,19-20,26-28,30,36,41H,10-18,21H2,2-4H3,(H,37,39)/b38-24+/t26?,27?,28?,30?,33-,34-,35+/m0/s1
• InChIKey: YKZBFGQDLNMSMA-HAOQBBCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,5E,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,5E,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164243522
• PubChem CID: 16396867

CALCULATED PROPERTIES

• Acid pKa: 12.174142
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.741514
• LogD (pH = 7.4): 4.747084
• Log P: 4.7471623
• Molar Refractivity: 164.0602 cm^3
• Polarizability: 65.00887 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: E/Z Isomers (2:3)
• Classification: Derivatives & analogs of Natural Compounds