methyl 2-[2-({[(2R,14R,15S)-14-acetyl-14-hydroxy-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: 198895
• Molecular Formular: C30H42N4O6
• Molecular Mass: 554.67768
• Monoisotopic Mass: 554.31043508
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc4nc[nH]c4)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: C[C@@]12CC/C(=N/OCC(=O)NC(C(=O)OC)Cc3c[nH]cn3)/C=C2CCC2C1CC[C@]1(C2CC[C@]1(O)C(=O)C)C
• InChI: InChI=1S/C30H42N4O6/c1-18(35)30(38)12-9-24-22-6-5-19-13-20(7-10-28(19,2)23(22)8-11-29(24,30)3)34-40-16-26(36)33-25(27(37)39-4)14-21-15-31-17-32-21/h13,15,17,22-25,38H,5-12,14,16H2,1-4H3,(H,31,32)(H,33,36)/t22?,23?,24?,25?,28-,29-,30-/m0/s1
• InChIKey: PJDZVGORNGZUSW-WDUFLZNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,14R,15S)-14-acetyl-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-(1H-imidazol-4-yl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,14R,15S)-14-acetyl-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-(1H-imidazol-4-yl)propanoate

Database IDs

• PubChem SID: 164254805
• PubChem CID: 71753157

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.3934038
• Log P: 2.4436579
• Molar Refractivity: 147.5564 cm^3
• Polarizability: 57.851917 Å^3
• Polar Surface Area: 142.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 11.788656
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6573681

PROPERTIES

Product Information

• Salt Data: i-PrOH
• Description: Z/E Rotamers
• Classification: Derivatives & analogs of Natural Compounds