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

• ChemBase ID: 192725
• Molecular Formular: C30H39N3O8
• Molecular Mass: 569.64596
• Monoisotopic Mass: 569.27371522
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C(c3cc([N+](=O)[O-])ccc3)O)CC2)CCC2C1CC[C@]1(C2CCC1O)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(C1CCC2O)C)C
• InChI: InChI=1S/C30H39N3O8/c1-29-12-10-19(15-18(29)6-7-21-22-8-9-24(34)30(22,2)13-11-23(21)29)32-41-16-25(35)31-26(28(37)38)27(36)17-4-3-5-20(14-17)33(39)40/h3-5,14-15,21-24,26-27,34,36H,6-13,16H2,1-2H3,(H,31,35)(H,37,38)/t21?,22?,23?,24?,26?,27?,29-,30-/m0/s1
• InChIKey: VYRFMNAIRGMYOQ-WWLRELCTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248635
• PubChem CID: 71753140

CALCULATED PROPERTIES

• Acid pKa: 2.730601
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.8446434
• LogD (pH = 7.4): -0.11055554
• Log P: 2.5788147
• Molar Refractivity: 149.267 cm^3
• Polarizability: 57.70565 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