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DSPE-Mal

CAT: 0127-OR1001763Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR1001763Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1360858-99-6
Purity
95%
Smiles
CCCCCCCCCCCCCCCCCC(OC[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)COP(OCCNC(CCN1C(C=CC1=O)=O)=O)(O)=O)=O

Chemical Information

Dspe-mal
CAS Number1360858-99-6
PubChem CID137553907
IUPAC Name[(2R)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
Molecular FormulaC48H87N2O11P
Molecular Weight899.2
XLogP14.2
Topological Polar Surface Area175
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count47
Heavy Atom Count62
Formal Charge0
Complexity1250
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C48H87N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(54)58-41-43(61-48(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-60-62(56,57)59-40-38-49-44(51)37-39-50-45(52)35-36-46(50)53/h35-36,43H,3-34,37-42H2,1-2H3,(H,49,51)(H,56,57)/t43-/m1/s1
InChIKey
DOLZZPOFNKNXOL-VZUYHUTRSA-N
Chemical Structure
2D Structure
2D structure of Dspe-mal
CAS: 1360858-99-6
CID: 137553907
Formula: C48H87N2O11P
MW: 899.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight899.2
XLogP314.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count47
Exact Mass898.60474859
Monoisotopic Mass898.60474859
Topological Polar Surface Area175 Ų
Heavy Atom Count62
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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