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A 113

CAT: 0013-GTR19196009Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196009Size:25 mg
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Description
A 113
CAS Number
149118-02-5
Smiles
CCCCCCCCCCCCCC (=O) O[C@H] (CCCCCCCCCCC) CC (=O) N[C@@H] (C=O) [C@@H] (OC (=O) C[C@@H] (CCCCCCCCCCC) OC (=O) CCCCCCCCCCCCC) [C@@H] (OP (O) (O) =O) [C@H] (O) CO
Molecular Formula
C62H118NO14P
Molecular Weight
1132.593
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A 113

structure given in first source

CAS Number149118-02-5
PubChem CID192436
IUPAC Name[(2R,4S,5R)-5,6-dihydroxy-1-oxo-4-phosphonooxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]hexan-3-yl] (3R)-3-tetradecanoyloxytetradecanoate
Molecular FormulaC62H118NO14P
Molecular Weight1132.6
XLogP19.5
Topological Polar Surface Area232
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count62
Heavy Atom Count78
Formal Charge0
Complexity1480
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](C=O)C([C@H]([C@@H](CO)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C62H118NO14P/c1-5-9-13-17-21-25-27-31-35-39-43-47-58(68)74-53(45-41-37-33-29-23-19-15-11-7-3)49-57(67)63-55(51-64)61(62(56(66)52-65)77-78(71,72)73)76-60(70)50-54(46-42-38-34-30-24-20-16-12-8-4)75-59(69)48-44-40-36-32-28-26-22-18-14-10-6-2/h51,53-56,61-62,65-66H,5-50,52H2,1-4H3,(H,63,67)(H2,71,72,73)/t53-,54-,55+,56-,61?,62+/m1/s1
InChIKey
BAVUZJNXMVFZBJ-QOANJGGGSA-N
Chemical Structure
2D Structure
2D structure of A 113
CAS: 149118-02-5
CID: 192436
Formula: C62H118NO14P
MW: 1132.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1132.6
XLogP319.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count62
Exact Mass1131.82899444
Monoisotopic Mass1131.82899444
Topological Polar Surface Area232 Ų
Heavy Atom Count78
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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