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Molecule
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
Identifiers
CAS Registry Number
16816-67-4
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 Key
DJWYOLJPSHDSAL-ROUUACIJSA-N
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
Names and Synonyms
- Pantethine Common Name
- Butanamide, N,N′-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, (2R,2′R)- Synonym
- Butyramide, N,N′-[dithiobis(ethyleneiminocarbonylethylene)]bis[2,4-dihydroxy-3,3-dimethyl-, D-(+)- Synonym
- Butanamide, N,N′-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, [R-(R*,R*)]- Synonym
- (2R,2′R)-N,N′-[Dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethylbutanamide] Synonym
- D-Pantethine Synonym
- D-Bis-pantothenyl-β-aminoethyl disulfide Synonym
- Pantethine Synonym
- LBF disulfide Synonym
- Bis(pantothenamidoethyl) disulfide Synonym
- Pantosin Synonym
- Pantomin Synonym
- Pantetina Synonym
- Bis(N-pantothenylamidoethyl) disulfide Synonym
- Panthecin Synonym
- Lipodel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 554.73 g/mol | CAS Common Chemistry |
| 554.7320000000002 g/mol | RDKit | |
| 554.732 g/mol | RDKit | |
| 554.718 g/mol | chempirical lib | |
| 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 |
| 211.28 Ų | RDKit | |
| LogP | 1.7328000000000006 | RDKit |
| 1.7328 | RDKit | |
| Molar Refractivity | 147.62039999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 554.244406304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 554.73 g/mol. Edit any field — others recompute live.
