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(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]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
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ChemBase ID:
224743
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Molecular Formular:
C28H44N2O3S
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Molecular Mass:
488.72556
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Monoisotopic Mass:
488.30726428
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SMILES and InChIs
SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1nc(cs1)C)C)C
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1scc(n1)C)C)C)O)C
InChI:
InChI=1S/C28H44N2O3S/c1-16(5-8-24(33)30-26-29-17(2)15-34-26)20-6-7-21-25-22(10-12-28(20,21)4)27(3)11-9-19(31)13-18(27)14-23(25)32/h15-16,18-23,25,31-32H,5-14H2,1-4H3,(H,29,30,33)/t16-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1
InChIKey:
AFANHXJOTKVRAQ-YHKWVCOCSA-N
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Cite this record
CBID:224743 http://www.chembase.cn/molecule-224743.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(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]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
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IUPAC Traditional name
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(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]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
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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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10.784034
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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4.6220174
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LogD (pH = 7.4)
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4.62185
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Log P
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4.6220202
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Molar Refractivity
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136.8243 cm3
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Polarizability
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53.596905 Å3
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Polar Surface Area
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82.45 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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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