2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxy-3-(3-nitrophenyl)propanoic acid

• ChemBase ID: 211766
• Molecular Formular: C32H41N3O8
• Molecular Mass: 595.68324
• Monoisotopic Mass: 595.28936529
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)C(c5cc([N+](=O)[O-])ccc5)O)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NC(C(c1cccc(c1)[N+](=O)[O-])O)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C32H41N3O8/c1-18(36)24-9-10-25-23-8-7-20-16-21(11-13-31(20,2)26(23)12-14-32(24,25)3)34-43-17-27(37)33-28(30(39)40)29(38)19-5-4-6-22(15-19)35(41)42/h4-6,15-16,23-26,28-29,38H,7-14,17H2,1-3H3,(H,33,37)(H,39,40)/t23?,24?,25?,26?,28?,29?,31-,32+/m0/s1
• InChIKey: XILLHXCTVDJURI-HVBGJXORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxy-3-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: 2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxy-3-(3-nitrophenyl)propanoic acid

Database IDs

• PubChem SID: 164267676
• PubChem CID: 71753250

CALCULATED PROPERTIES

• Acid pKa: 2.7442539
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.6277484
• LogD (pH = 7.4): 0.6726492
• Log P: 3.329909
• Molar Refractivity: 157.5425 cm^3
• Polarizability: 60.827965 Å^3
• Polar Surface Area: 171.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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