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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 147867-65-0, Dspe-mpeg2000, Peg2000-dspe, 156543-00-9, Sodium;[(2r)-2,3-di(octadecanoyloxy)propyl] 2-(2-methoxyethoxycarbonylamino)ethyl phosphate, 247925-28-6

Molecular Formula

C₄₅H₈₇NNaO₁₁P

Molecular Weight

872.1 g/mol

InChI Key

SRLOHQKOADWDBV-NRONOFSHSA-M

1 2D Structure

MPEG2000-DSPE

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;[(2R)-2,3-di(octadecanoyloxy)propyl] 2-(2-methoxyethoxycarbonylamino)ethyl phosphate

2.1.2 InChI

InChI=1S/C45H88NO11P.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(47)54-40-42(41-56-58(50,51)55-37-36-46-45(49)53-39-38-52-3)57-44(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h42H,4-41H2,1-3H3,(H,46,49)(H,50,51);/q;+1/p-1/t42-;/m1./s1

2.1.3 InChI Key

SRLOHQKOADWDBV-NRONOFSHSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 147867-65-0

2. Dspe-mpeg2000

3. Peg2000-dspe

4. 156543-00-9

5. Sodium;[(2r)-2,3-di(octadecanoyloxy)propyl] 2-(2-methoxyethoxycarbonylamino)ethyl Phosphate

6. 247925-28-6

7. Methyl-peg2000-dspe

8. M-peg-dspe, Mw 550

9. M-peg-dspe, Mw 1,000

10. M-peg-dspe, Mw 2,000

11. M-peg-dspe, Mw 5,000

12. Bp-25268

13. Bp-25269

14. Bp-25271

15. Bp-27962

16. Hy-112760

17. Cs-0063337

2.2.2 Other Synonyms

1. Mpeg2000-dspe

2.3 Create Date

2014-11-22

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₈₇NNaO₁₁P
Molecular Weight	872.1 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	48
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	159
Heavy Atom Count	59
Formal Charge	0
Complexity	994
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2