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Also known as: 5v51s7839p, Unii-5v51s7839p, Ppi1011, Ppi 1011, 1395418-56-0, 1,2-dithiolane-3-pentanoic acid, (2r)-3-(hexadecyloxy)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)propyl ester, (3r)-

Molecular Formula

C₄₉H₈₂O₅S₂

Molecular Weight

815.3 g/mol

InChI Key

NGVYBCPIILDCHJ-QNPQWMQQSA-N

FDA UNII

5V51S7839P

1 2D Structure

Ppi-1011

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-1-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

2.1.2 InChI

InChI=1S/C49H82O5S2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-40-49(51)54-46(45-53-48(50)39-36-35-38-47-41-43-55-56-47)44-52-42-37-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,46-47H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-45H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t46-,47-/m1/s1

2.1.3 InChI Key

NGVYBCPIILDCHJ-QNPQWMQQSA-N

2.2 Other Identifiers

2.2.1 UNII

5V51S7839P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2r)-1-((5-((3r)-1,2-dithiolan-3-yl)pentanoyl)oxy)-3-(hexadecyloxy)-2-propanyl (4z,7z,10z,13z,16z,19z)-4,7,10,13,16,19-docosahexaenoate

2. 1,2-dithiolane-3-pentanoic Acid, (2r)-3-(hexadecyloxy)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)propyl Ester, (3r)-

2.3.2 Depositor-Supplied Synonyms

1. 5v51s7839p

2. Unii-5v51s7839p

3. Ppi1011

4. Ppi 1011

5. 1395418-56-0

6. 1,2-dithiolane-3-pentanoic Acid, (2r)-3-(hexadecyloxy)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)propyl Ester, (3r)-

7. 1,2-dithiolane-3-pentanoic Acid, (2r)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)-3-((1-oxohexadecyl)oxy)propyl Ester, (3r)-

8. 1,2-dithiolane-3-pentanoic Acid, 3-(hexadecyloxy)-2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)oxy)propyl Ester, (3r)-

9. Q27262913

10. (2r)-1-((5-((3r)-1,2-dithiolan-3-yl)pentanoyl)oxy)-3-(hexadecyloxy)-2-propanyl (4z,7z,10z,13z,16z,19z)-4,7,10,13,16,19-docosahexaenoate

2.4 Create Date

2013-10-17

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₈₂O₅S₂
Molecular Weight	815.3 g/mol
XLogP3	16
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	41
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	112
Heavy Atom Count	56
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	6
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1