[email protected]
CAS 863-57-0 Sodium ((4R)-4-((3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycinate molecular structure lightbox
CAS RN: 863-57-0

Sodium ((4R)-4-((3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycinate

Product Availability

Choose a grade to view its available package options.

6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250209 100g In stock Shanghai Inquiry
Batchno.20250201 10g In stock Shanghai, Tianjin Inquiry
Batchno.20251202 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250802 250mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20251129 25g In stock Shanghai Inquiry
Batchno.20250519 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
GET A QUOTE

863-57-0 / sodium 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]acetate

Glycocholic acid sodium salt | Sodium glycocholate | Glycocholate sodium

Standard CAS: 863-57-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
863-57-0
Multi CAS
Yes
Molecular Formula
C26H42NNAO6
Molecular Weight
487.600000
Exact Mass
487.290982
SMILES
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
InChI
InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1
InChIKey
OABYVIYXWMZFFJ-ZUHYDKSRSA-M
Synonyms
Glycocholic acid sodium salt Sodium glycocholate Glycocholate sodium Glycocholate sodium salt Monosodium glycocholic acid

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.92
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
120.42
TPSA
129.92

LogP / Solubility

WLOGP
-1.77
MLOGP
-1.52
XLogP3
-1.77
Consensus LogP
-1.69
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 5 of 5 companies. For more detailed information, please visit ECHA C&L website.

Customers Also Viewed

Get In Touch

Contact Us