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Pantethine
CAS: 16816-67-4 | C22H42N4O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16816-67-4
Molecular Formula:
C22H42N4O8S2
Molecular Mass:
554.73 g/mol
Names and Synonyms:
Pantethine
Butanamide, N,N′-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, (2R,2′R)-
Butyramide, N,N′-[dithiobis(ethyleneiminocarbonylethylene)]bis[2,4-dihydroxy-3,3-dimethyl-, D-(+)-
Butanamide, N,N′-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, [R-(R*,R*)]-
(2R,2′R)-N,N′-[Dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethylbutanamide]
D-Pantethine
D-Bis-pantothenyl-β-aminoethyl disulfide
Pantethine
LBF disulfide
Bis(pantothenamidoethyl) disulfide
Pantosin
Pantomin
Pantetina
Bis(N-pantothenylamidoethyl) disulfide
Panthecin
Lipodel
Identifiers:
SMILES:
CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=NCCSSCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)CO
InChI:
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/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 | 554.73 g/mol | CAS Common Chemistry |
| 554.7320000000002 g/mol | RDKit | |
| 554.244406304 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pantethine | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CCNC(=O)C(O)C(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N | CAS Common Chemistry |
| Name | Pantethine | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 211.27999999999994 Ų | RDKit |
| LogP | 1.7328000000000006 | RDKit |
| Molar Refractivity | 147.62039999999996 | RDKit |
