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1510-21-0 molecular structure
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4-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid

ChemBase ID: 155288
Molecular Formular: C31H50O4
Molecular Mass: 486.7263
Monoisotopic Mass: 486.37091008
SMILES and InChIs

SMILES:
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)CCC(=O)O)C)C
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCC(=O)O)C)C
InChI:
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKey:
WLNARFZDISHUGS-MIXBDBMTSA-N

Cite this record

CBID:155288 http://www.chembase.cn/molecule-155288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid
IUPAC Traditional name
4-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid
Synonyms
3β-Hydroxy-5-cholestene 3-hemisuccinate
5-Cholesten-3β-ol 3-hemisuccinate
Cholesteryl hydrogen succinate
Cholesteryl hemisuccinate
胆固醇半琥珀酸酯
胆甾醇琥珀酸酯
胆固醇琥珀酸单酯
CAS Number
1510-21-0
EC Number
216-148-6
MDL Number
MFCD00037705
PubChem SID
162249426
24892873
PubChem CID
65082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C6512 external link Add to cart Please log in.
Data Source Data ID
PubChem 65082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0662127  H Acceptors
H Donor LogD (pH = 5.5) 5.9328523 
LogD (pH = 7.4) 4.2590075  Log P 7.378877 
Molar Refractivity 140.6613 cm3 Polarizability 55.942287 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C31H50O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C6512 external link
Packaging
5, 25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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