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(4R)-1-(4-benzylpiperidin-1-yl)-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]pentan-1-one
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ChemBase ID:
224652
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Molecular Formular:
C36H55NO3
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Molecular Mass:
549.8268
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Monoisotopic Mass:
549.41819463
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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)N1CCC(Cc2ccccc2)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)N1CCC(CC1)Cc1ccccc1)C)C)O)C
InChI:
InChI=1S/C36H55NO3/c1-24(9-12-33(40)37-19-15-26(16-20-37)21-25-7-5-4-6-8-25)29-10-11-30-34-31(14-18-36(29,30)3)35(2)17-13-28(38)22-27(35)23-32(34)39/h4-8,24,26-32,34,38-39H,9-23H2,1-3H3/t24-,27+,28-,29-,30+,31+,32+,34+,35+,36-/m1/s1
InChIKey:
KSMXCWQLVADSMW-ZYFGXHGASA-N
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Cite this record
CBID:224652 http://www.chembase.cn/molecule-224652.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4R)-1-(4-benzylpiperidin-1-yl)-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]pentan-1-one
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IUPAC Traditional name
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(4R)-1-(4-benzylpiperidin-1-yl)-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]pentan-1-one
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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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18.296339
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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6.0694656
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LogD (pH = 7.4)
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6.069473
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Log P
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6.069473
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Molar Refractivity
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162.276 cm3
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Polarizability
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64.31741 Å3
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Polar Surface Area
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60.77 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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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