chempirical

Pantethine

C22H42N4O8S2CAS 16816-67-4554.72 g/mol

Open in Covalent MOL file
HOOHONHONHSSNHONHOOHOH
AlcoholDisulfide

Properties

Molecular formula
C22H42N4O8S2
Molar mass
554.72 g/mol
Exact mass
554.2444 Da
logP
1.73Crippen estimate
Polar surface area
211.3 Ų
H-bond donors / acceptors
8 / 10
Rotatable bonds
19
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all
  • 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
  • LBF disulfide
  • Bis(pantothenamidoethyl) disulfide
  • Pantosin
  • Pantomin
  • Pantetina
  • Bis(N-pantothenylamidoethyl) disulfide
  • Panthecin
  • Lipodel

Work with Pantethine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(+)-Pantothenic acid79-83-461 % similar Panthenol16485-10-258 % similar (+)-Panthenol81-13-058 % similar 2-Azetidinone930-21-236 % similar Calcium pantothenate137-08-630 % similar Racemic calcium pantothenate6381-63-130 % similar Coenzyme A85-61-030 % similar Sodium pantothenate867-81-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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