CAS 13042-33-6 | Glycine, N-[(3α,5β,6α)-3,6-dihydroxy-24-oxocholan-24-yl]- | CAS Number 13042-33-6

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13042-33-6 | Glycine, N-[(3α,5β,6α)-3,6-dihydroxy-24-oxocholan-24-yl]-

CAS No: 13042-33-6 Catalog No: AG000UFC MDL No:

Product Description

Catalog Number:

AG000UFC

Chemical Name:

Glycine, N-[(3α,5β,6α)-3,6-dihydroxy-24-oxocholan-24-yl]-

CAS Number:

13042-33-6

Molecular Formula:

C26H43NO5

Molecular Weight:

449.6233

IUPAC Name:

2-[[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

InChI:

InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1

InChI Key:

SPOIYSFQOFYOFZ-BRDORRHWSA-N

SMILES:

O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)C

Properties

Complexity:

727

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

449.314g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

449.632g/mol

Monoisotopic Mass:

449.314g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

107A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.3

Literature

Title	Journal
Novel potent and selective bile acid derivatives as TGR5 agonists: biological screening, structure-activity relationships, and molecular modeling studies.	Journal of medicinal chemistry 20080327