methyl 2-[2-({[(2R,5Z,14R,15S)-14-acetyl-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: 190458
• Molecular Formular: C33H43N3O9
• Molecular Mass: 625.70922
• Monoisotopic Mass: 625.29992997
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc4cc([N+](=O)[O-])c(cc4)O)/CC3)CC1)C)CC2)(C(=O)C)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)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C33H43N3O9/c1-19(37)33(41)14-11-25-23-7-6-21-17-22(9-12-31(21,2)24(23)10-13-32(25,33)3)35-45-18-29(39)34-26(30(40)44-4)15-20-5-8-28(38)27(16-20)36(42)43/h5,8,16-17,23-26,38,41H,6-7,9-15,18H2,1-4H3,(H,34,39)/b35-22-/t23?,24?,25?,26?,31-,32-,33-/m0/s1
• InChIKey: LGJGZAYJXOXHFV-QMGMBEPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,5Z,14R,15S)-14-acetyl-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,14R,15S)-14-acetyl-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: 164246368
• PubChem CID: 16397530

CALCULATED PROPERTIES

• Acid pKa: 6.394752
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 4.114608
• LogD (pH = 7.4): 3.1614897
• Log P: 4.1687236
• Molar Refractivity: 164.485 cm^3
• Polarizability: 63.553974 Å^3
• Polar Surface Area: 180.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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