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5-[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid
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ChemBase ID:
210264
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Molecular Formular:
C28H42N2O8
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Molecular Mass:
534.64168
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Monoisotopic Mass:
534.29411631
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NCCCCC(=O)O)/CC3)CC1)C)[C@H](C2)O)O)C
Canonical SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCCCCC(=O)O)/CC[C@]12C
InChI:
InChI=1S/C28H42N2O8/c1-26-10-8-18(30-38-16-23(34)29-12-4-3-5-24(35)36)13-17(26)6-7-19-20-9-11-28(37,22(33)15-31)27(20,2)14-21(32)25(19)26/h13,19-21,25,31-32,37H,3-12,14-16H2,1-2H3,(H,29,34)(H,35,36)/t19-,20-,21-,25+,26-,27-,28-/m0/s1
InChIKey:
AIHZHCQTJZXZEQ-AYVLZSQQSA-N
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Cite this record
CBID:210264 http://www.chembase.cn/molecule-210264.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid
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IUPAC Traditional name
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5-[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic 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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4.2195635
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H Acceptors
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9
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H Donor
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5
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LogD (pH = 5.5)
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-0.38355935
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LogD (pH = 7.4)
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-2.0741608
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Log P
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0.6372424
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Molar Refractivity
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138.6475 cm3
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Polarizability
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54.329887 Å3
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Polar Surface Area
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165.75 Å2
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Rotatable Bonds
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10
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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