methyl 2-[2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylpropanoate

• ChemBase ID: 209039
• Molecular Formular: C33H42N2O5
• Molecular Mass: 546.69698
• Monoisotopic Mass: 546.30937245
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc3ccccc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C33H42N2O5/c1-5-33(38)18-15-27-25-12-11-23-20-24(13-16-31(23,2)26(25)14-17-32(27,33)3)35-40-21-29(36)34-28(30(37)39-4)19-22-9-7-6-8-10-22/h1,6-10,20,25-28,38H,11-19,21H2,2-4H3,(H,34,36)/b35-24-/t25-,26+,27+,28?,31+,32+,33-/m1/s1
• InChIKey: SGVBIHAXVPJFAC-HNHUUOKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,5Z,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-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,5Z,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-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: 164264949
• PubChem CID: 16402566

CALCULATED PROPERTIES

• Acid pKa: 12.114761
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.642791
• LogD (pH = 7.4): 4.6483216
• Log P: 4.6484003
• Molar Refractivity: 152.9737 cm^3
• Polarizability: 59.81311 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds