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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-(3,5-dimethoxyphenyl)pentanamide
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ChemBase ID:
224589
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Molecular Formular:
C32H49NO5
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Molecular Mass:
527.73516
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Monoisotopic Mass:
527.36107367
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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)Nc1cc(cc(c1)OC)OC)C)C
Canonical SMILES:
COc1cc(NC(=O)CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@@H](O)C[C@H]3[C@]2(C)CC[C@H](C3)O)C)cc(c1)OC
InChI:
InChI=1S/C32H49NO5/c1-19(6-9-29(36)33-21-16-23(37-4)18-24(17-21)38-5)25-7-8-26-30-27(11-13-32(25,26)3)31(2)12-10-22(34)14-20(31)15-28(30)35/h16-20,22,25-28,30,34-35H,6-15H2,1-5H3,(H,33,36)/t19-,20+,22-,25-,26+,27+,28+,30+,31+,32-/m1/s1
InChIKey:
SLFMAZZOKSVYJG-WZTDBLKMSA-N
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Cite this record
CBID:224589 http://www.chembase.cn/molecule-224589.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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)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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13.436108
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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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4.8322644
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LogD (pH = 7.4)
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4.8322644
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Log P
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4.832265
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Molar Refractivity
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150.4775 cm3
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Polarizability
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59.08272 Å3
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Polar Surface Area
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88.02 Å2
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Rotatable Bonds
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7
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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