methyl 2-[2-({[(2R,5Z,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-(4-hydroxy-3-nitrophenyl)propanoate

• ChemBase ID: 190452
• Molecular Formular: C33H41N3O8
• Molecular Mass: 607.69394
• Monoisotopic Mass: 607.28936529
• SMILES: [N+](=O)(c1c(ccc(c1)CC(C(=O)OC)NC(=O)CO/N=C/1\C=C2[C@@](C3C(C4[C@@]([C@@](C#C)(CC4)O)(CC3)C)CC2)(CC1)C)O)[O-]
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)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/C33H41N3O8/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-44-19-29(38)34-26(30(39)43-4)16-20-6-9-28(37)27(17-20)36(41)42/h1,6,9,17-18,23-26,37,40H,7-8,10-16,19H2,2-4H3,(H,34,38)/b35-22-/t23?,24?,25?,26?,31-,32-,33+/m0/s1
• InChIKey: GCCJBFBIMQSRGZ-WAHUHFPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,5Z,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-(4-hydroxy-3-nitrophenyl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,5Z,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-(4-hydroxy-3-nitrophenyl)propanoate

Database IDs

• PubChem SID: 164246362
• PubChem CID: 16397528

CALCULATED PROPERTIES

• Acid pKa: 6.394734
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 4.230843
• LogD (pH = 7.4): 3.2775881
• Log P: 4.284819
• Molar Refractivity: 162.2793 cm^3
• Polarizability: 62.35294 Å^3
• Polar Surface Area: 163.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds