3-hydroxy-2-(4-{2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-(3-nitrophenyl)propanoic acid

• ChemBase ID: 211401
• Molecular Formular: C34H40N2O12
• Molecular Mass: 668.6876
• Monoisotopic Mass: 668.25812473
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(c3cc([N+](=O)[O-])ccc3)O)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(NC(C(c1cccc(c1)[N+](=O)[O-])O)C(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C34H40N2O12/c1-32-12-10-21(37)15-19(32)6-7-22-23-11-13-34(45,33(23,2)16-24(38)28(22)32)25(39)17-48-27(41)9-8-26(40)35-29(31(43)44)30(42)18-4-3-5-20(14-18)36(46)47/h3-5,14-15,22-23,28-30,42,45H,6-13,16-17H2,1-2H3,(H,35,40)(H,43,44)/t22?,23?,28?,29?,30?,32-,33-,34-/m0/s1
• InChIKey: LOYTWJIBXQKVSE-HLKIZOOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(4-{2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-hydroxy-2-(4-{2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-(3-nitrophenyl)propanoic acid

Database IDs

• PubChem SID: 164267311
• PubChem CID: 16403845

CALCULATED PROPERTIES

• Acid pKa: 2.9219613
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -0.46568885
• LogD (pH = 7.4): -1.4157027
• Log P: 2.0674644
• Molar Refractivity: 166.9682 cm^3
• Polarizability: 64.78224 Å^3
• Polar Surface Area: 230.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds