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Molecule
ID:131722
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₂₄H₃₈O₃
Molecular Mass
374.55672
Exact Mass
374.28209508
Charge
0
InChI
InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
KIQFUORWRVZTHT-OPTMKGCMSA-N
Canonic Smiles
OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@H]2[C@@]1(CCC(=O)C2)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.67
LogD (pH = 5.5)
4.44
Log P
5.23
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
4.79
Polar Surface Area
54.37
Polarizability
44.94
Molar Refractivity
106.65
LOG S
-6.78
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Molecular Spectra
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Molecule Details
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
Data Source
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Commercial Catalog
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Academic Data
Names and Identifiers
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IUPAC Traditional name
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Synonyms
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IUPAC name
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PDB Bank
Molecular Spectra
Molecule Details
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Sigma Aldrich
C6271
Academic Data
PubChem
5283906
ChEBI
CHEBI:17639
Names and Identifiers
IUPAC Traditional name
3-ketolithocholic acid
dehydrolithocholic acid
Synonyms
5β-Cholanic acid-3-one
3-Keto-5β-cholanic acid
Dehydrolithocholic acid
3-oxo-5beta-cholanic acid
3-Oxo-5beta-cholanate
3-ketolithocholic acid
3-oxocholan-24-oic acid
IUPAC name
(4R)-4-[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0
2
,
7
.0
1
1
,
1
5
]heptadecan-14-yl]pentanoic acid
(4R)-4-[(1R,3aS,3bR,5aR,9aS,9bS,11aR)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Registration numbers
CAS Number
1553-56-6
PubChem SID
24892850
162225999
8144069
MDL Number
MFCD00046265
PubChem CID
5283906
BRENDA Database
2.8.2.14
1.1.1.391
1.1.1.50
1.1.1.393
1.1.1.21
1.1.1.112
1.3.99.6
1.1.1.270
1.3.99.4
1.1.1.1
3.5.1.24
1.1.1.239
1.1.1.52
1.1.1.392
2.8.2.34
BRENDA Ligand Database
29505
176132
12451
218287
22251
169977
114925
103824
92457
57035
175322
104871
91989
13681
9044
MetaboLights Database
MTBLS2224
MTBLS586
MTBLS2825
MTBLS3854
MTBLS547
MTBLS4431
BKMS React Database
218287
114925
92457
176132
169977
22251
104871
91989
175322
57035
12451
9044
29505
103824
13681
SABIO-RK Database
10110
7882
10578
3860
2409
KEGG ID
C03070
Protein Data Bank
3w5q
CHEBI ID
CHEBI:20151
CHEBI:20152
CHEBI:17639
CHEBI:1623
BindingDB Database
50375581
CHEMBL
CHEMBL410893
Patent number
WO2007096431
SureChEMBL Database
SCHEMBL1653934
LIPID MAPS Instance
LMST04010127
Beilstein Number
3218542
Properties
Safety Information
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Source
German water hazard class
3
Source
RTECS
FZ2281400
Source
Related Proteins
PDB Bank
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3W5Q
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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CAS Number
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PubChem SID
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MDL Number
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PubChem CID
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BRENDA Database
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BRENDA Ligand Database
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MetaboLights Database
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BKMS React Database
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SABIO-RK Database
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KEGG ID
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Protein Data Bank
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CHEBI ID
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BindingDB Database
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CHEMBL
•
Patent number
•
SureChEMBL Database
•
LIPID MAPS Instance
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Beilstein Number