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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]-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
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ChemBase ID:
224580
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Molecular Formular:
C35H54N2O4
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Molecular Mass:
566.81426
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Monoisotopic Mass:
566.40835822
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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)OC)CC1)C)C
Canonical SMILES:
COc1ccc(cc1)N1CCN(CC1)C(=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/C35H54N2O4/c1-23(5-12-32(40)37-19-17-36(18-20-37)25-6-8-27(41-4)9-7-25)28-10-11-29-33-30(14-16-35(28,29)3)34(2)15-13-26(38)21-24(34)22-31(33)39/h6-9,23-24,26,28-31,33,38-39H,5,10-22H2,1-4H3/t23-,24+,26-,28-,29+,30+,31+,33+,34+,35-/m1/s1
InChIKey:
RVTSKFQLHPMWKP-WIRBSKRLSA-N
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Cite this record
CBID:224580 http://www.chembase.cn/molecule-224580.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]-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
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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]-1-[4-(4-methoxyphenyl)piperazin-1-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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5
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H Donor
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2
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LogD (pH = 5.5)
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4.921059
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LogD (pH = 7.4)
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4.9341145
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Log P
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4.9342837
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Molar Refractivity
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163.9012 cm3
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Polarizability
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64.35356 Å3
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Polar Surface Area
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73.24 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