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Molecule

Ethanesulfonic Acid, 2-[[2-[[(3Α,5Β,7Α,12Α)-3,7,12-Trihydroxy-24-Oxocholan-24-Yl]Amino]Acetyl]Amino]-, Sodium Salt (1:1)

CAS: 41945-48-6 · C28H48N2NaO8S

2D Structure

3D Structure

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Basic Information

CAS Registry Number
41945-48-6
Molecular Formula
C28H48N2NaO8S
Molecular Mass
595.76 g/mol

Identifiers

CAS Registry Number

41945-48-6

SMILES

C[C@H](CCC(O)=NCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na]

InChI Key

WKHLLIRETSZJBP-QRPKJZHMSA-N

InChI

InChI=1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/t16-,17+,18-,19-,20+,21+,22-,23+,26+,27+,28-;/m1./s1

Names and Synonyms

  • Ethanesulfonic Acid, 2-[[2-[[(3Α,5Β,7Α,12Α)-3,7,12-Trihydroxy-24-Oxocholan-24-Yl]Amino]Acetyl]Amino]-, Sodium Salt (1:1) Systematic Name
  • Ethanesulfonic acid, 2-[[2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, sodium salt (1:1) Synonym
  • Ethanesulfonic acid, 2-[[[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, monosodium salt Synonym
  • Cholane, ethanesulfonic acid deriv. Synonym
  • Sodium glycotaurocholate Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 595.76 g/mol CAS Common Chemistry
595.7550000000003 g/mol RDKit
595.755 g/mol RDKit
596.756 g/mol chempirical lib
Canonical SMILES [Na].O=C(NCCS(=O)(=O)O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C CAS Common Chemistry
InChI InChI=1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/t16-,17+,18-,19-,20+,21+,22-,23+,26+,27+,28-;/m1./s1 CAS Common Chemistry
InChI Key InChIKey=WKHLLIRETSZJBP-QRPKJZHMSA-N CAS Common Chemistry
Name Ethanesulfonic acid, 2-[[2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, sodium salt (1:1) CAS Common Chemistry
Heavy Atom Count 40 RDKit
Hydrogen Bond Acceptors 7 RDKit
Hydrogen Bond Donors 6 RDKit
Rotatable Bonds 9 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 180.23999999999998 Ų RDKit
180.24 Ų RDKit
LogP 2.7841000000000014 RDKit
2.7841 RDKit
Molar Refractivity 154.43259999999984 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.9286 RDKit
0.93 chempirical lib
Exact Mass 595.3029067759999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 595.76 g/mol. Edit any field — others recompute live.

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