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PHAD-504

CAT: 0926-HDC71401-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-HDC71401-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1332714-01-8
Smiles
O[C@H] ([C@@H] (CO[C@@H] ([C@@H]1NC (C[C@H] (OC (CCCCCCCCCCC) =O) CCCCCCCCCCC) =O) O[C@H] (CO) [C@@H] (OP ([O-]) (O) =O) [C@@H]1OC (C[C@H] (OC (CCCCCCCCCCCCC) =O) CCCCCCCCCCC) =O) O[C@H] (O) [C@@H]2NC (C[C@H] (O) CCCCCCCCCCC) =O) [C@@H]2OC (C[C@H] (O) CCCCCCCCCCC) =O.[NH4+]
Molecular Formula
C94H180N3O22P
Molecular Weight
1,735.42 g/mol
Controlled
No

Chemical Information

Monophosphoryl Lipid A-12
CAS Number1332714-01-8
PubChem CID167995930
IUPAC Nameazane;[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
Molecular FormulaC94H180N3O22P
Molecular Weight1735.4
Topological Polar Surface Area360
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count86
Heavy Atom Count120
Formal Charge0
Complexity2520
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.N
InChI
InChI=1S/C94H177N2O22P.H3N/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)113-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)117-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)112-83(102)67-61-55-49-43-36-30-24-18-12-6)94(115-79(73-97)90(92)118-119(108,109)110)111-74-80-89(106)91(116-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(93(107)114-80)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2;/h75-80,87-94,97-99,106-107H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,108,109,110);1H3/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93+,94-;/m1./s1
InChIKey
CYRPJUBABDDIFR-ADEWMWGLSA-N
Chemical Structure
2D Structure
2D structure of Monophosphoryl Lipid A-12
CAS: 1332714-01-8
CID: 167995930
Formula: C94H180N3O22P
MW: 1735.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1735.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count86
Exact Mass1735.28296621
Monoisotopic Mass1734.27961138
Topological Polar Surface Area360 Ų
Heavy Atom Count120
Formal Charge0
Complexity2520
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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