ethyl 2-[2-({[(2R,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 212955
• Molecular Formular: C34H46N2O9
• Molecular Mass: 626.73704
• Monoisotopic Mass: 626.32033106
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N/OCC(=O)NC(C(=O)OCC)Cc4ccc(cc4)O)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)O)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2C(O)C[C@]2(C1CC[C@]2(O)C(=O)CO)C)C
• InChI: InChI=1S/C34H46N2O9/c1-4-44-31(42)26(15-20-5-8-23(38)9-6-20)35-29(41)19-45-36-22-11-13-32(2)21(16-22)7-10-24-25-12-14-34(43,28(40)18-37)33(25,3)17-27(39)30(24)32/h5-6,8-9,16,24-27,30,37-39,43H,4,7,10-15,17-19H2,1-3H3,(H,35,41)/t24?,25?,26?,27?,30?,32-,33-,34-/m0/s1
• InChIKey: KTYRLEPPWJJZSP-VIUWZYOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-({[(2R,14R,15S)-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]-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl 2-[2-({[(2R,14R,15S)-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]-3-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164268865
• PubChem CID: 16404771

CALCULATED PROPERTIES

• Acid pKa: 9.502132
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 2.4548109
• LogD (pH = 7.4): 2.4560769
• Log P: 2.4595344
• Molar Refractivity: 165.2036 cm^3
• Polarizability: 64.74624 Å^3
• Polar Surface Area: 174.98 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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