methyl 2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxy-3-nitrophenyl)propanoate

• ChemBase ID: 212251
• Molecular Formular: C32H41N3O8
• Molecular Mass: 595.68324
• Monoisotopic Mass: 595.28936529
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc3cc([N+](=O)[O-])c(cc3)O)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C32H41N3O8/c1-30-12-9-21(17-20(30)6-7-22-23(30)10-13-31(2)24(22)11-14-32(31,3)39)34-43-18-28(37)33-25(29(38)42-4)15-19-5-8-27(36)26(16-19)35(40)41/h5,8-9,12,16-17,22-25,36,39H,6-7,10-11,13-15,18H2,1-4H3,(H,33,37)/t22?,23?,24?,25?,30-,31-,32-/m0/s1
• InChIKey: OPANMDJNUGRZNI-SERSOKSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxy-3-nitrophenyl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxy-3-nitrophenyl)propanoate

Database IDs

• PubChem SID: 164268161
• PubChem CID: 16404345

CALCULATED PROPERTIES

• Acid pKa: 6.395393
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 4.352323
• LogD (pH = 7.4): 3.4041133
• Log P: 4.4113674
• Molar Refractivity: 160.541 cm^3
• Polarizability: 61.359913 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