methyl 2-[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]-3-phenylpropanoate

• ChemBase ID: 209807
• Molecular Formular: C33H44N2O8
• Molecular Mass: 596.71106
• Monoisotopic Mass: 596.30976638
• SMILES: [C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc4ccccc4)/CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CO)C)C
• InChI: InChI=1S/C33H44N2O8/c1-31-13-11-22(35-43-19-28(39)34-25(30(40)42-3)15-20-7-5-4-6-8-20)16-21(31)9-10-23-24-12-14-33(41,27(38)18-36)32(24,2)17-26(37)29(23)31/h4-8,16,23-26,29,36-37,41H,9-15,17-19H2,1-3H3,(H,34,39)/t23-,24-,25?,26-,29+,31-,32-,33-/m0/s1
• InChIKey: WKOIITGIIRRQGT-QQPLDXDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[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]-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-[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]-3-phenylpropanoate

Database IDs

• PubChem SID: 164265717
• PubChem CID: 71753229

CALCULATED PROPERTIES

• Acid pKa: 11.988023
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.4011104
• LogD (pH = 7.4): 2.406216
• Log P: 2.4062917
• Molar Refractivity: 158.4741 cm^3
• Polarizability: 62.27684 Å^3
• Polar Surface Area: 154.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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