methyl 2-[2-({[(1S,2R,10S,11S,14R,15S,17R)-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-(1H-imidazol-4-yl)propanoate

• ChemBase ID: 192069
• Molecular Formular: C30H42N4O8
• Molecular Mass: 586.67648
• Monoisotopic Mass: 586.30026432
• 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)Cc4nc[nH]c4)/CC3)CC1)C)[C@@H](C2)O)O)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]cn1)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/C30H42N4O8/c1-28-8-6-18(34-42-15-25(38)33-22(27(39)41-3)11-19-13-31-16-32-19)10-17(28)4-5-20-21-7-9-30(40,24(37)14-35)29(21,2)12-23(36)26(20)28/h10,13,16,20-23,26,35-36,40H,4-9,11-12,14-15H2,1-3H3,(H,31,32)(H,33,38)/t20-,21-,22?,23+,26+,28-,29-,30-/m0/s1
• InChIKey: RNKPFHSABYHPJW-VRRLAITHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,10S,11S,14R,15S,17R)-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-(1H-imidazol-4-yl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(1S,2R,10S,11S,14R,15S,17R)-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-(1H-imidazol-4-yl)propanoate

Database IDs

• PubChem SID: 164247979
• PubChem CID: 16397784

CALCULATED PROPERTIES

• Acid pKa: 11.773021
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.46810558
• LogD (pH = 7.4): 0.2673971
• Log P: 0.31764507
• Molar Refractivity: 150.8511 cm^3
• Polarizability: 59.16522 Å^3
• Polar Surface Area: 183.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Diastereomers Rotamers
• Classification: Rare Derivatives of Natural Compounds