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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
Loading 3D structure...
Basic Information
CAS Registry Number:
41945-48-6
Molecular Formula:
C28H48N2NaO8S
Molecular Mass:
595.76 g/mol
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)
Ethanesulfonic acid, 2-[[2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, sodium salt (1:1)
Ethanesulfonic acid, 2-[[[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-, monosodium salt
Cholane, ethanesulfonic acid deriv.
Sodium glycotaurocholate
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 595.76 g/mol | CAS Common Chemistry |
| 595.7550000000003 g/mol | RDKit | |
| 595.3029067759999 g/mol | RDKit | |
| 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 |
| LogP | 2.7841000000000014 | RDKit |
| Molar Refractivity | 154.43259999999984 | RDKit |
