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ethyl 2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]-4-methyl-1,3-thiazole-5-carboxylate
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ChemBase ID:
224738
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Molecular Formular:
C31H48N2O5S
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Molecular Mass:
560.78822
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Monoisotopic Mass:
560.32839365
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SMILES and InChIs
SMILES:
c1(sc(nc1C)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC1)C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1sc(nc1C)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI:
InChI=1S/C31H48N2O5S/c1-6-38-28(37)27-18(3)32-29(39-27)33-25(36)10-7-17(2)21-8-9-22-26-23(12-14-31(21,22)5)30(4)13-11-20(34)15-19(30)16-24(26)35/h17,19-24,26,34-35H,6-16H2,1-5H3,(H,32,33,36)/t17-,19+,20-,21-,22+,23+,24+,26+,30+,31-/m1/s1
InChIKey:
OBVNKCHCWDOPLW-KVTXHIIFSA-N
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Cite this record
CBID:224738 http://www.chembase.cn/molecule-224738.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]-4-methyl-1,3-thiazole-5-carboxylate
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IUPAC Traditional name
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ethyl 2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]-4-methyl-1,3-thiazole-5-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.618284
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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5.1147413
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LogD (pH = 7.4)
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5.1144953
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Log P
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5.1147447
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Molar Refractivity
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153.3823 cm3
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Polarizability
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59.911034 Å3
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Polar Surface Area
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108.75 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent