4-{[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid

• ChemBase ID: 209563
• Molecular Formular: C31H40N2O8
• Molecular Mass: 568.6579
• Monoisotopic Mass: 568.27846625
• SMILES: [C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NCc4ccc(C(=O)O)cc4)/CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCc3ccc(cc3)C(=O)O)/CC[C@]12C
• InChI: InChI=1S/C31H40N2O8/c1-29-11-9-21(33-41-17-26(37)32-15-18-3-5-19(6-4-18)28(38)39)13-20(29)7-8-22-23-10-12-31(40,25(36)16-34)30(23,2)14-24(35)27(22)29/h3-6,13,22-24,27,34-35,40H,7-12,14-17H2,1-2H3,(H,32,37)(H,38,39)/t22-,23-,24-,27+,29-,30-,31-/m0/s1
• InChIKey: QMBVEJCUARVHHU-LMCHALJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid

Database IDs

• PubChem SID: 164265473
• PubChem CID: 71753225

CALCULATED PROPERTIES

• Acid pKa: 4.169198
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 0.4883835
• LogD (pH = 7.4): -1.1809853
• Log P: 1.5514684
• Molar Refractivity: 150.3763 cm^3
• Polarizability: 58.33201 Å^3
• Polar Surface Area: 165.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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