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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-(2,5-dimethoxyphenyl)pentanamide
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ChemBase ID:
224622
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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(ccc1OC)OC)C)C
Canonical SMILES:
COc1ccc(cc1NC(=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)OC
InChI:
InChI=1S/C32H49NO5/c1-19(6-11-29(36)33-26-18-22(37-4)7-10-28(26)38-5)23-8-9-24-30-25(13-15-32(23,24)3)31(2)14-12-21(34)16-20(31)17-27(30)35/h7,10,18-21,23-25,27,30,34-35H,6,8-9,11-17H2,1-5H3,(H,33,36)/t19-,20+,21-,23-,24+,25+,27+,30+,31+,32-/m1/s1
InChIKey:
WDOTUPMCBRTHQJ-KUHQDFSLSA-N
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Cite this record
CBID:224622 http://www.chembase.cn/molecule-224622.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-(2,5-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-(2,5-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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12.239212
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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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4.8322587
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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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59.08305 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