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Pantethine

CAT: 0926-FD46941-02Size: 0.01 kgDry Ice: NoHazardous: No
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CAT#:0926-FD46941-02Size:0.01 kg
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CAS Number
16816-67-4
Synonyms
Bis (N-pantothenylamidoethyl) disulfide; D-Pantethine syrup
MDL Number
MFCD07357234
Smiles
CC (C) (CO) [C@H] (C (=O) NCCC (=O) NCCSSCCNC (=O) CCNC (=O) [C@@H] (C (C) (C) CO) O) O
Molecular Formula
C22H42N4O8S2
Molecular Weight
554.72 g/mol
Controlled
No

Chemical Information

Pantethine

Pantethine is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a coenzyme and a nutraceutical. It is functionally related to a pantothenic acid.

CAS Number16816-67-4
PubChem CID452306
IUPAC Name(2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
Molecular FormulaC22H42N4O8S2
Molecular Weight554.7
XLogP-2.2
Topological Polar Surface Area248
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Heavy Atom Count36
Formal Charge0
Complexity652
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
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
InChIKey
DJWYOLJPSHDSAL-ROUUACIJSA-N
Chemical Structure
2D Structure
2D structure of Pantethine
CAS: 16816-67-4
CID: 452306
Formula: C22H42N4O8S2
MW: 554.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.7
XLogP3-2.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Exact Mass554.24440666
Monoisotopic Mass554.24440666
Topological Polar Surface Area248 Ų
Heavy Atom Count36
Formal Charge0
Complexity652
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T0978Pantethine
A-88-10gD-Pantethine
HY-B1028SPantethine-15N2
HY-B1028R-01Pantethine (Standard)

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