 Home > Encyclopedia > [3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[6-[(4-nitro-1,3-dihydro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate

[3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[6-[(4-nitro-1,3-dihydro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate

[3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[6-[(4-nitro-1,3-dihydro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate structure

CAS No:
110121-15-8
Formula:
C39H65N4O16P
Chemical Name:
[3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[6-[(4-nitro-1,3-dihydro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate
Synonyms:
D-myo-Inositol,1-((2-((6-((1,3-dihydro-7-nitro-4-benzofurazanyl)amino)-1-oxohexyl)oxy)-3-((1-oxo-9-octadecenyl)oxy)propyl) hydrogen phosphate),(Z); 1,2-(Oleoyl)-N-(6-((7-nitrobenz-2-oxa-1,3-diazo-4-yl)aminocaproyl))phosphatidylinositol;

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[3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[6-[(4-nitro-1,3-dihydro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate Basic Attributes

Molecular Weight：

876.92400

Exact Mass：

876.41331900

Characteristics

PSA：

310.46000

XLogP3：

5.93610

Density：

1.35g/cm3

Boiling Point：

941.7ºC

Flash Point：

523.3ºC

Refractive Index：

1.583

Vapor Pressure：

0mmHg at 25°C

Drug Information

MeSH Entry Terms：

1,2-(oleoyl)-N-(6-((7-nitrobenz-2-oxa-1,3-diazo-4-yl)aminocaproyl))phosphatidylinositol

Computed Properties

Molecular Weight:876.9
XLogP3:6.2
Hydrogen Bond Donor Count:9
Hydrogen Bond Acceptor Count:19
Rotatable Bond Count:32
Exact Mass:876.41331900
Monoisotopic Mass:876.41331900
Topological Polar Surface Area:301
Heavy Atom Count:60
Complexity:1310
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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[3-[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

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1,3-bis[7-(3-amino-2,4,6-triiodophenyl)heptanoyloxy]propan-2-yl (Z)-octadec-9-enoate

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1,3-dichloropropan-2-yl (Z)-octadec-9-enoate Formula

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Guide of [3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[6-[(4-nitro-1,3-dihydro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate

Basic Attributes
Characteristics
Drug Information
Computed Properties
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