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2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetic acid
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ChemBase ID:
210134
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Molecular Formular:
C31H40N2O5
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Molecular Mass:
520.6597
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Monoisotopic Mass:
520.29372239
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SMILES and InChIs
SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)c5ccccc5)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
Canonical SMILES:
O=C(NC(c1ccccc1)C(=O)O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI:
InChI=1S/C31H40N2O5/c1-19(34)24-11-12-25-23-10-9-21-17-22(13-15-30(21,2)26(23)14-16-31(24,25)3)33-38-18-27(35)32-28(29(36)37)20-7-5-4-6-8-20/h4-8,17,23-26,28H,9-16,18H2,1-3H3,(H,32,35)(H,36,37)/t23-,24+,25-,26-,28?,30-,31+/m0/s1
InChIKey:
ASDBHPOHBLHBDB-IWNHSOKUSA-N
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Cite this record
CBID:210134 http://www.chembase.cn/molecule-210134.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetic acid
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IUPAC Traditional name
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[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido](phenyl)acetic 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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3.2974393
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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2.9218578
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LogD (pH = 7.4)
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1.4947939
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Log P
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4.0967298
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Molar Refractivity
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144.2553 cm3
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Polarizability
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56.427124 Å3
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Polar Surface Area
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105.06 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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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Z/E & Diastereomers
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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