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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-methoxyphenyl)pentanamide
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ChemBase ID:
224644
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Molecular Formular:
C31H47NO4
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Molecular Mass:
497.70918
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Monoisotopic Mass:
497.35050899
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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)Nc1ccc(cc1)OC)C)C
Canonical SMILES:
COc1ccc(cc1)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/C31H47NO4/c1-19(5-12-28(35)32-21-6-8-23(36-4)9-7-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(33)17-20(30)18-27(29)34/h6-9,19-20,22,24-27,29,33-34H,5,10-18H2,1-4H3,(H,32,35)/t19-,20+,22-,24-,25+,26+,27+,29+,30+,31-/m1/s1
InChIKey:
SLDMGRWQYJUQTC-LQXYMEBESA-N
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Cite this record
CBID:224644 http://www.chembase.cn/molecule-224644.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-methoxyphenyl)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-methoxyphenyl)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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14.78975
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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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4.989936
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LogD (pH = 7.4)
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4.9899364
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Log P
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4.9899364
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Molar Refractivity
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144.0143 cm3
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Polarizability
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56.563843 Å3
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Polar Surface Area
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78.79 Å2
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Rotatable Bonds
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6
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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