b-D-Glucopyranosiduronic acid, (3a,5b,7a)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl (9CI) structure

3D Mol Similar

b-D-Glucopyranosiduronic acid, (3a,5b,7a)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl (9CI)

Iupac Name：1,3-thiazolidine-2,4-dione

CAS No.: 2295-31-0

Molecular Weight：117.12642

Modify Date.: 2022-04-18 08:55

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1. Names and Identifiers

1.1 Name: b-D-Glucopyranosiduronic acid, (3a,5b,7a)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl (9CI)
1.2 Synonyms: (2S,3S,4S,5R,6R)-6-{[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-{5-[(Carboxymethyl)amino]-5-oxo-2-pentanyl}-7-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (3a,5b,7a)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl b-D-glucopyranosiduronic acid Glycochenodeoxycholic acid 3-glucuronide Β-D-Glucopyranosiduronic acid, (3α,5Β,7α)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl

1.3 CAS No.: 2295-31-0

1.4 CID: 5437

1.5 Molecular Formula: C₇H₁₁NO₂ (isomer)

1.6 Inchi: InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)

1.7 InChkey: ZOBPZXTWZATXDG-UHFFFAOYSA-N

1.8 Canonical Smiles: C1C(=O)NC(=O)S1

1.9 Isomers Smiles: C1C(=O)NC(=O)S1

2. Properties

3.1 Melting point: 123-126℃

3.1 Boiling point: 472.2°C at 760 mmHg

3.1 Refractive index: 1.577

3.1 Flash Point: 188.4°C

3.1 Vapour pressure: 0.000809mmHg at 25°C

3.1 Precise Quality: 116.98800

3.1 PSA: 71.47000

3.1 logP: 0.29820

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Hazard Class: IRRITANT

4.1 RIDADR: 25kgs

4.1 WGK Germany: 3

4.1 RTECS: XJ5775000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 117.12642g/mol
Molecular Formula: C_₇H_₁₁NO_₂
Compound Is Canonicalized: True
XLogP3-AA: 0.1
Exact Mass: 116.98844951
Monoisotopic Mass: 116.98844951
Complexity: 122
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 71.5
Heavy Atom Count: 7
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQBCMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQAAAAAACFwACAAALAAAgIAAEQEAAAAABAABAAAAAAAAAAAAAAAAAAAAAAFCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Realated Product Infomation

99794-78-2 b-D-Glucopyranosiduronic acid, (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-7,12-dihydroxy-24-oxocholan-3-yl(9CI)

79294-81-8 b-D-Glucopyranosiduronic acid,2-[[(carboxymethyl)amino]carbonyl]phenyl

26606-03-1 Ethanesulfonic acid,2-[(24-oxocholan-24-yl)amino]- (9CI)

119059-81-3 L-Cysteine,S-(carboxymethyl)-N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]- (9CI)

132910-41-9 L-Phenylalanine,N-[2-[bis(carboxymethyl)amino]ethyl]-N-(carboxymethyl)-4-[[thioxo[[2-[[(3a,5b,7a,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]ethyl]amino]methyl]amino]-,dihydrochloride (9CI)

474-74-8 N-[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]-(9CI) Glycine

25631-50-9 b-D-Glucopyranosiduronic acid,pentachlorophenyl (9CI)

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