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(4R)-1-[4-(4-chlorophenyl)piperazin-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:
224660
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Molecular Formular:
C34H51ClN2O3
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Molecular Mass:
571.23334
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Monoisotopic Mass:
570.35882118
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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)N1CCN(c2ccc(cc2)Cl)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)N1CCN(CC1)c1ccc(cc1)Cl)C)C)O)C
InChI:
InChI=1S/C34H51ClN2O3/c1-22(4-11-31(40)37-18-16-36(17-19-37)25-7-5-24(35)6-8-25)27-9-10-28-32-29(13-15-34(27,28)3)33(2)14-12-26(38)20-23(33)21-30(32)39/h5-8,22-23,26-30,32,38-39H,4,9-21H2,1-3H3/t22-,23+,26-,27-,28+,29+,30+,32+,33+,34-/m1/s1
InChIKey:
NNTJGBFCTKFZHM-DATARQCLSA-N
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Cite this record
CBID:224660 http://www.chembase.cn/molecule-224660.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4R)-1-[4-(4-chlorophenyl)piperazin-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-(4-chlorophenyl)piperazin-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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4
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H Donor
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2
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LogD (pH = 5.5)
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5.695323
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LogD (pH = 7.4)
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5.695991
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Log P
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5.6959996
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Molar Refractivity
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162.2428 cm3
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Polarizability
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63.687164 Å3
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Polar Surface Area
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64.01 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