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2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxybutanoic acid
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ChemBase ID:
210187
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Molecular Formular:
C29H39NO10
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Molecular Mass:
561.62066
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Monoisotopic Mass:
561.25739645
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
Canonical SMILES:
O=C(NC(C(=O)O)C(O)C)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI:
InChI=1S/C29H39NO10/c1-15(31)25(26(37)38)30-22(35)6-7-23(36)40-14-21(34)29(39)11-9-19-18-5-4-16-12-17(32)8-10-27(16,2)24(18)20(33)13-28(19,29)3/h8,10,12,15,18-20,24-25,31,33,39H,4-7,9,11,13-14H2,1-3H3,(H,30,35)(H,37,38)/t15?,18-,19-,20-,24+,25?,27-,28-,29-/m0/s1
InChIKey:
IZQDYEDHUBKNAQ-MHXZVVSMSA-N
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Cite this record
CBID:210187 http://www.chembase.cn/molecule-210187.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxybutanoic acid
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IUPAC Traditional name
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2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxybutanoic 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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3.5190237
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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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-1.601258
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LogD (pH = 7.4)
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-2.9974983
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Log P
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0.37212414
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Molar Refractivity
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141.798 cm3
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Polarizability
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55.414974 Å3
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Polar Surface Area
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187.53 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)
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