methyl 2-[2-({[(2R,15S)-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: 191808
• Molecular Formular: C31H41N3O8
• Molecular Mass: 583.67254
• Monoisotopic Mass: 583.28936529
• SMILES: [N+](=O)(c1c(ccc(c1)CC(C(=O)OC)NC(=O)CON=C1C=C2[C@@](C3C(C4[C@](CC3)(C(CC4)O)C)CC2)(CC1)C)O)[O-]
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C31H41N3O8/c1-30-12-10-20(16-19(30)5-6-21-22-7-9-27(36)31(22,2)13-11-23(21)30)33-42-17-28(37)32-24(29(38)41-3)14-18-4-8-26(35)25(15-18)34(39)40/h4,8,15-16,21-24,27,35-36H,5-7,9-14,17H2,1-3H3,(H,32,37)/t21?,22?,23?,24?,27?,30-,31-/m0/s1
• InChIKey: NKRULBMECTXIEI-VXDVBFBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,15S)-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,15S)-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: 164247718
• PubChem CID: 71753138

CALCULATED PROPERTIES

• Acid pKa: 6.3947754
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 4.078673
• LogD (pH = 7.4): 3.125735
• Log P: 4.1329675
• Molar Refractivity: 154.8095 cm^3
• Polarizability: 59.773872 Å^3
• Polar Surface Area: 163.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds