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4-[(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)methyl]benzoic acid
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ChemBase ID:
210078
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Molecular Formular:
C33H41NO8
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Molecular Mass:
579.68054
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Monoisotopic Mass:
579.28321728
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3ccc(C(=O)O)cc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
Canonical SMILES:
O=C(NCc1ccc(cc1)C(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C33H41NO8/c1-31-14-11-23(35)17-22(31)7-8-24-25(31)12-15-32(2)26(24)13-16-33(32,41)27(36)19-42-29(38)10-9-28(37)34-18-20-3-5-21(6-4-20)30(39)40/h3-6,17,24-26,41H,7-16,18-19H2,1-2H3,(H,34,37)(H,39,40)/t24-,25+,26+,31+,32+,33+/m1/s1
InChIKey:
AYYDQAXFDKMKKS-UUCADZNJSA-N
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Cite this record
CBID:210078 http://www.chembase.cn/molecule-210078.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)methyl]benzoic acid
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IUPAC Traditional name
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4-[(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)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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4.06523
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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2.2017426
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LogD (pH = 7.4)
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0.52823615
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Log P
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3.6487088
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Molar Refractivity
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154.44 cm3
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Polarizability
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60.171906 Å3
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Polar Surface Area
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147.07 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