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2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}-N-{1-oxo-1-[(2E)-3-phenylprop-2-enehydrazido]propan-2-yl}acetamide
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ChemBase ID:
200389
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Molecular Formular:
C26H35N3O9
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Molecular Mass:
533.5708
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Monoisotopic Mass:
533.23732972
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SMILES and InChIs
SMILES:
[C@H]12[C@H](O[C@@H]([C@@H]1OCC(=O)NC(C(=O)NNC(=O)/C=C/c1ccccc1)C)C1OC(OC1)(C)C)OC(O2)(C)C
Canonical SMILES:
O=C(NC(C(=O)NNC(=O)/C=C/c1ccccc1)C)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
InChI:
InChI=1S/C26H35N3O9/c1-15(23(32)29-28-18(30)12-11-16-9-7-6-8-10-16)27-19(31)14-33-21-20(17-13-34-25(2,3)36-17)35-24-22(21)37-26(4,5)38-24/h6-12,15,17,20-22,24H,13-14H2,1-5H3,(H,27,31)(H,28,30)(H,29,32)/b12-11+/t15?,17?,20-,21+,22-,24-/m1/s1
InChIKey:
LMJHFDQNYTUWRF-PDQVFCHPSA-N
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Cite this record
CBID:200389 http://www.chembase.cn/molecule-200389.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}-N-{1-oxo-1-[(2E)-3-phenylprop-2-enehydrazido]propan-2-yl}acetamide
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IUPAC Traditional name
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2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy}-N-{1-oxo-1-[(2E)-3-phenylprop-2-enehydrazido]propan-2-yl}acetamide
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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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9.684495
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H Acceptors
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9
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H Donor
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3
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LogD (pH = 5.5)
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1.0199157
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LogD (pH = 7.4)
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1.0179479
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Log P
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1.0199409
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Molar Refractivity
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133.5749 cm3
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Polarizability
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52.743034 Å3
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Polar Surface Area
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142.68 Å2
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Rotatable Bonds
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9
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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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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent