methyl 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-2-phenylacetate

• ChemBase ID: 209849
• Molecular Formular: C31H40N2O5
• Molecular Mass: 520.6597
• Monoisotopic Mass: 520.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)c3ccccc3)/C=C2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=O)CO/N=C/1\C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C31H40N2O5/c1-29-15-12-22(33-38-19-26(34)32-27(28(35)37-4)20-8-6-5-7-9-20)18-21(29)10-11-23-24(29)13-16-30(2)25(23)14-17-31(30,3)36/h5-9,12,15,18,23-25,27,36H,10-11,13-14,16-17,19H2,1-4H3,(H,32,34)/t23-,24+,25+,27?,29+,30+,31+/m1/s1
• InChIKey: FZMJVIPEDOROSZ-YKTPPYMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,10R,11S,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]-2-phenylacetate
• IUPAC Traditional name: methyl 2-[2-({[(1S,2R,10R,11S,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]-2-phenylacetate

Database IDs

• PubChem SID: 164265759
• PubChem CID: 16402988

CALCULATED PROPERTIES

• Acid pKa: 11.813203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4694877
• LogD (pH = 7.4): 4.4860573
• Log P: 4.4862876
• Molar Refractivity: 146.4804 cm^3
• Polarizability: 56.98154 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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