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2-hydroxy-4-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3,3-dimethylbutanoic acid
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ChemBase ID:
210251
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Molecular Formular:
C31H43NO10
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Molecular Mass:
589.67382
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Monoisotopic Mass:
589.28869658
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(C(C(=O)O)O)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
Canonical SMILES:
O=C(NCC(C(C(=O)O)O)(C)C)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C31H43NO10/c1-28(2,26(38)27(39)40)16-32-23(36)7-8-24(37)42-15-22(35)31(41)12-10-20-19-6-5-17-13-18(33)9-11-29(17,3)25(19)21(34)14-30(20,31)4/h13,19-20,25-26,38,41H,5-12,14-16H2,1-4H3,(H,32,36)(H,39,40)/t19-,20-,25+,26?,29-,30-,31-/m0/s1
InChIKey:
QBTCPPVLMDFLMU-QWKDCOPISA-N
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Cite this record
CBID:210251 http://www.chembase.cn/molecule-210251.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-hydroxy-4-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3,3-dimethylbutanoic acid
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IUPAC Traditional name
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2-hydroxy-4-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3,3-dimethylbutanoic 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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3.6618085
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H Acceptors
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9
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H Donor
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4
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LogD (pH = 5.5)
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-0.4608549
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LogD (pH = 7.4)
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-1.9455992
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Log P
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1.3748747
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Molar Refractivity
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148.9854 cm3
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Polarizability
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58.779808 Å3
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Polar Surface Area
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184.37 Å2
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Rotatable Bonds
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11
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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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2 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