methyl 2-[2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-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: 213155
• Molecular Formular: C33H43N3O11
• Molecular Mass: 657.70802
• Monoisotopic Mass: 657.28975921
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc4cc([N+](=O)[O-])c(cc4)O)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2C(O)C[C@]2(C1CC[C@]2(O)C(=O)CO)C)C
• InChI: InChI=1S/C33H43N3O11/c1-31-10-8-20(35-47-17-28(41)34-23(30(42)46-3)12-18-4-7-25(38)24(13-18)36(44)45)14-19(31)5-6-21-22-9-11-33(43,27(40)16-37)32(22,2)15-26(39)29(21)31/h4,7,13-14,21-23,26,29,37-39,43H,5-6,8-12,15-17H2,1-3H3,(H,34,41)/b35-20-/t21?,22?,23?,26?,29?,31-,32-,33-/m0/s1
• InChIKey: PUAPOUIPTCFMNT-CDBGYVOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-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,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-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: 164269065
• PubChem CID: 16404889

CALCULATED PROPERTIES

• Acid pKa: 6.394718
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 1.9888562
• LogD (pH = 7.4): 1.0354773
• Log P: 2.0427105
• Molar Refractivity: 167.7797 cm^3
• Polarizability: 64.88279 Å^3
• Polar Surface Area: 220.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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