methyl 2-[2-({[(1S,2R,5Z,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]-3-(1H-imidazol-5-yl)propanoate

• ChemBase ID: 210778
• Molecular Formular: C29H40N4O5
• Molecular Mass: 524.6517
• Monoisotopic Mass: 524.2998704
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc3[nH]cnc3)/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(Cc1cnc[nH]1)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/C29H40N4O5/c1-27-10-7-19(33-38-16-25(34)32-24(26(35)37-4)14-20-15-30-17-31-20)13-18(27)5-6-21-22(27)8-11-28(2)23(21)9-12-29(28,3)36/h7,10,13,15,17,21-24,36H,5-6,8-9,11-12,14,16H2,1-4H3,(H,30,31)(H,32,34)/b33-19-/t21-,22+,23+,24?,27+,28+,29+/m1/s1
• InChIKey: BULBTDPFRMAGQW-FCHQDWSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,5Z,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]-3-(1H-imidazol-5-yl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(1S,2R,5Z,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]-3-(3H-imidazol-4-yl)propanoate

Database IDs

• PubChem SID: 164266688
• PubChem CID: 16403484

CALCULATED PROPERTIES

• Acid pKa: 11.811141
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8079162
• LogD (pH = 7.4): 2.2850833
• Log P: 2.3477783
• Molar Refractivity: 144.1781 cm^3
• Polarizability: 55.667553 Å^3
• Polar Surface Area: 125.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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