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206986-87-0 molecular structure
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sodium (4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

ChemBase ID: 295435
Molecular Formular: C24H39NaO4
Molecular Mass: 414.55383
Monoisotopic Mass: 414.27460401
SMILES and InChIs

SMILES:
C[C@H](CCC(=O)[O-])[C@H]1CCC2[C@@]1(CCC1C2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C.[Na+]
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)[O-])C)C)O)C.[Na+]
InChI:
InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15+,16-,17-,18?,19?,20-,22?,23+,24-;/m1./s1
InChIKey:
WDFRNBJHDMUMBL-JXROVQNVSA-M

Cite this record

CBID:295435 http://www.chembase.cn/molecule-295435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
IUPAC Traditional name
sodium (4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
Synonyms
Cholic acid sodium salt hydrate
Sodium cholate hydrate
水合胆酸钠
CAS Number
206986-87-0
MDL Number
MFCD00064138
Beilstein Number
3582354
PubChem SID
180680966
PubChem CID
73995043

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
A17074 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.595946  H Acceptors
H Donor LogD (pH = 5.5) 2.7592297 
LogD (pH = 7.4) 0.98345095  Log P 3.7133055 
Molar Refractivity 120.1109 cm3 Polarizability 43.658184 Å3
Polar Surface Area 80.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
+32 (c=0.5 in water) expand Show data source
RTECS
FZ9600000 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H303 expand Show data source
GHS Precautionary statements
P312 expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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