3-hydroxy-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-(3-nitrophenyl)propanoic acid

• ChemBase ID: 212976
• Molecular Formular: C31H39N3O8
• Molecular Mass: 581.65666
• Monoisotopic Mass: 581.27371522
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)C(c3cc([N+](=O)[O-])ccc3)O)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(C(c1cccc(c1)[N+](=O)[O-])O)C(=O)O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C31H39N3O8/c1-29-12-9-20(16-19(29)7-8-22-23(29)10-13-30(2)24(22)11-14-31(30,3)39)33-42-17-25(35)32-26(28(37)38)27(36)18-5-4-6-21(15-18)34(40)41/h4-6,9,12,15-16,22-24,26-27,36,39H,7-8,10-11,13-14,17H2,1-3H3,(H,32,35)(H,37,38)/t22?,23?,24?,26?,27?,29-,30-,31-/m0/s1
• InChIKey: VASFEDBSYKTXKX-SZIKCJBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-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-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-hydroxy-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-(3-nitrophenyl)propanoic acid

Database IDs

• PubChem SID: 164268886
• PubChem CID: 16404781

CALCULATED PROPERTIES

• Acid pKa: 2.8349502
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 1.1314896
• LogD (pH = 7.4): 0.16931592
• Log P: 2.5322716
• Molar Refractivity: 154.9985 cm^3
• Polarizability: 59.28972 Å^3
• Polar Surface Area: 174.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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