methyl 2-[2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-imidazol-4-yl)propanoate

• ChemBase ID: 186140
• Molecular Formular: C30H42N4O5
• Molecular Mass: 538.67828
• Monoisotopic Mass: 538.31552046
• SMILES: [C@@]12(C(C3C([C@@]4(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc5nc[nH]c5)/CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: C[C@@]12CC/C(=N/OCC(=O)NC(C(=O)OC)Cc3c[nH]cn3)/C=C2CCC2C1CC[C@]1(C2CCC1C(=O)C)C
• InChI: InChI=1S/C30H42N4O5/c1-18(35)23-7-8-24-22-6-5-19-13-20(9-11-29(19,2)25(22)10-12-30(23,24)3)34-39-16-27(36)33-26(28(37)38-4)14-21-15-31-17-32-21/h13,15,17,22-26H,5-12,14,16H2,1-4H3,(H,31,32)(H,33,36)/b34-20-/t22?,23?,24?,25?,26?,29-,30+/m0/s1
• InChIKey: QTBJVSGYVIWCOB-DPFUYGEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-imidazol-4-yl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-imidazol-4-yl)propanoate

Database IDs

• PubChem SID: 164242050
• PubChem CID: 16396488

CALCULATED PROPERTIES

• Acid pKa: 11.8455305
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4037817
• LogD (pH = 7.4): 3.140818
• Log P: 3.191083
• Molar Refractivity: 146.1564 cm^3
• Polarizability: 57.205578 Å^3
• Polar Surface Area: 122.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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