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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-(dimethyl-1,3-thiazol-2-yl)pentanamide
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ChemBase ID:
224641
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Molecular Formular:
C29H46N2O3S
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Molecular Mass:
502.75214
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Monoisotopic Mass:
502.32291434
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SMILES and InChIs
SMILES:
c1(nc(c(s1)C)C)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
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)Nc1sc(c(n1)C)C)C)C)O)C
InChI:
InChI=1S/C29H46N2O3S/c1-16(6-9-25(34)31-27-30-17(2)18(3)35-27)21-7-8-22-26-23(11-13-29(21,22)5)28(4)12-10-20(32)14-19(28)15-24(26)33/h16,19-24,26,32-33H,6-15H2,1-5H3,(H,30,31,34)/t16-,19+,20-,21-,22+,23+,24+,26+,28+,29-/m1/s1
InChIKey:
KHIPFAUEFHSFAI-FSXOJXJGSA-N
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Cite this record
CBID:224641 http://www.chembase.cn/molecule-224641.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-(dimethyl-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-(dimethyl-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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10.877218
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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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5.267876
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LogD (pH = 7.4)
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5.2677436
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Log P
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5.2678814
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Molar Refractivity
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141.8806 cm3
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Polarizability
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55.35671 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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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