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3-{[3-({[(4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoyl]oxy}amino)propyl]dimethylazaniumyl}propane-1-sulfonate
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ChemBase ID:
295767
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Molecular Formular:
C32H58N2O7S
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Molecular Mass:
614.87712
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Monoisotopic Mass:
614.39647321
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SMILES and InChIs
SMILES:
C[C@H](CCC(=O)ONCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CCC2[C@@]1(CCC1C2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H](C1C2CC[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)ONCCC[N+](CCCS(=O)(=O)[O-])(C)C)C)C)O)C
InChI:
InChI=1S/C32H58N2O7S/c1-22(8-11-29(37)41-33-16-6-17-34(4,5)18-7-19-42(38,39)40)25-9-10-26-30-27(13-15-32(25,26)3)31(2)14-12-24(35)20-23(31)21-28(30)36/h22-28,30,33,35-36H,6-21H2,1-5H3/t22-,23+,24-,25-,26?,27?,28-,30?,31+,32-/m1/s1
InChIKey:
DOUTWCLHVVPGBW-ALQVORRSSA-N
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Cite this record
CBID:295767 http://www.chembase.cn/molecule-295767.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[3-({[(4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoyl]oxy}amino)propyl]dimethylazaniumyl}propane-1-sulfonate
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IUPAC Traditional name
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3-{[3-({[(4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoyl]oxy}amino)propyl]dimethylammonio}propane-1-sulfonate
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Synonyms
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3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate
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CHAPS
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3-((3-胆汁氨丙基)二甲基胺)-1-丙磺酸
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CAS Number
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MDL 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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-0.946362
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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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0.56624776
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LogD (pH = 7.4)
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0.5826303
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Log P
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-1.4763975
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Molar Refractivity
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185.1859 cm3
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Polarizability
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66.282104 Å3
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Polar Surface Area
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135.99 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent