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4-{[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid
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ChemBase ID:
200458
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Molecular Formular:
C30H38N2O5
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Molecular Mass:
506.63312
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Monoisotopic Mass:
506.27807233
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SMILES and InChIs
SMILES:
[C@@]12(C(=C/C(=N/OCC(=O)NCc3ccc(C(=O)O)cc3)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
Canonical SMILES:
O=C(NCc1ccc(cc1)C(=O)O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
InChI:
InChI=1S/C30H38N2O5/c1-28-13-10-22(32-37-18-26(33)31-17-19-4-6-20(7-5-19)27(34)35)16-21(28)8-9-23-24(28)11-14-29(2)25(23)12-15-30(29,3)36/h4-7,10,13,16,23-25,36H,8-9,11-12,14-15,17-18H2,1-3H3,(H,31,33)(H,34,35)/t23?,24?,25?,28-,29-,30-/m0/s1
InChIKey:
BFCOXYSQFYFQOO-TWWBQJDGSA-N
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Cite this record
CBID:200458 http://www.chembase.cn/molecule-200458.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid
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IUPAC Traditional name
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4-{[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]methyl}benzoic 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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4.349918
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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2.8474445
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LogD (pH = 7.4)
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1.1879362
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Log P
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3.7223246
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Molar Refractivity
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143.1376 cm3
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Polarizability
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54.86156 Å3
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Polar Surface Area
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108.22 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)
Description
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Z/E Isomers
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Show
data source
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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