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4-{2-[(2S,7S,10R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
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ChemBase ID:
200349
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Molecular Formular:
C25H36O6
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Molecular Mass:
432.54974
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Monoisotopic Mass:
432.25118887
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SMILES and InChIs
SMILES:
[C@@]12(C([C@H]3C([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)COC(=O)CCC(=O)O)C
Canonical SMILES:
OC(=O)CCC(=O)OCC(=O)[C@H]1CCC2[C@]1(C)CCC1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2
InChI:
InChI=1S/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/t15-,17-,18?,19?,20+,24-,25-/m0/s1
InChIKey:
KLRNMIUKAXHHFS-CEZSAYFRSA-N
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Cite this record
CBID:200349 http://www.chembase.cn/molecule-200349.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{2-[(2S,7S,10R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
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IUPAC Traditional name
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4-{2-[(2S,7S,10R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
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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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3.742547
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.8854797
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LogD (pH = 7.4)
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0.3553506
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Log P
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3.643179
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Molar Refractivity
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113.6256 cm3
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Polarizability
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45.32704 Å3
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Polar Surface Area
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97.74 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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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