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4-[(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)methyl]cyclohexane-1-carboxylic acid
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ChemBase ID:
210045
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Molecular Formular:
C31H45NO6
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Molecular Mass:
527.6921
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Monoisotopic Mass:
527.32468817
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SMILES and InChIs
SMILES:
[C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1)C)C
Canonical SMILES:
O=C(CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCC1CCC(CC1)C(=O)O
InChI:
InChI=1S/C31H45NO6/c1-30-15-13-22(33)17-21(30)7-8-23-24-9-10-26(31(24,2)16-14-25(23)30)38-28(35)12-11-27(34)32-18-19-3-5-20(6-4-19)29(36)37/h17,19-20,23-26H,3-16,18H2,1-2H3,(H,32,34)(H,36,37)/t19?,20?,23-,24-,25-,26?,30-,31-/m0/s1
InChIKey:
IABIDMZHVGWLMT-OEBJEUBGSA-N
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Cite this record
CBID:210045 http://www.chembase.cn/molecule-210045.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)methyl]cyclohexane-1-carboxylic acid
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IUPAC Traditional name
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4-[(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)methyl]cyclohexane-1-carboxylic 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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4.416593
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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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3.2688768
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LogD (pH = 7.4)
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1.5100151
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Log P
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4.385173
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Molar Refractivity
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143.1784 cm3
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Polarizability
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56.523064 Å3
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Polar Surface Area
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109.77 Å2
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Rotatable Bonds
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8
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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