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75621-03-3 molecular structure
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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

ChemBase ID: 295767
Molecular Formular: C32H58N2O7S
Molecular Mass: 614.87712
Monoisotopic Mass: 614.39647321
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

Cite this record

CBID:295767 http://www.chembase.cn/molecule-295767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate
CHAPS
3-((3-胆汁氨丙基)二甲基胺)-1-丙磺酸
CAS Number
75621-03-3
MDL Number
MFCD00012116
PubChem SID
180681298
PubChem CID
73995066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
B21927 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.946362  H Acceptors
H Donor LogD (pH = 5.5) 0.56624776 
LogD (pH = 7.4) 0.5826303  Log P -1.4763975 
Molar Refractivity 185.1859 cm3 Polarizability 66.282104 Å3
Polar Surface Area 135.99 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-158°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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