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2-[(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
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ChemBase ID:
103540
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Molecular Formular:
C26H39NO7S
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Molecular Mass:
509.65536
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Monoisotopic Mass:
509.24472359
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SMILES and InChIs
SMILES:
O=S(=O)(O)CCNC(=O)CC[C@H]([C@@H]1[C@]2(C(=O)C[C@H]3[C@@H](C(=O)C[C@@H]4CC(=O)CC[C@]34C)[C@@H]2CC1)C)C
Canonical SMILES:
O=C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C)NCCS(=O)(=O)O
InChI:
InChI=1S/C26H39NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1
InChIKey:
UBDJSBRKNHQFPD-PYGYYAGESA-N
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Cite this record
CBID:103540 http://www.chembase.cn/molecule-103540.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
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IUPAC Traditional name
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2-[(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]ethanesulfonic acid
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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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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-0.9794268
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-0.30029768
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LogD (pH = 7.4)
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-0.30033693
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Log P
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0.82427835
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Molar Refractivity
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129.4189 cm3
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Polarizability
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51.84243 Å3
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Polar Surface Area
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134.68 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
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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2-8°C
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Show
data source
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MSDS Link
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent