2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C39H74N2O7P+ — CID 156997994

IUPAC2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CC/C=C\CCCCCCC
InChIInChI=1S/C39H73N2O7P/c1-6-8-10-12-14-15-16-17-18-20-24-28-36(42)35(34-47-49(44,45)46-33-32-41(3,4)5)40-39(43)31-27-23-19-22-26-30-38-37(48-38)29-25-21-13-11-9-7-2/h16-17,21,24-25,28,35-38,42H,6-15,18-20,22-23,26-27,29-34H2,1-5H3,(H-,40,43,44,45)/p+1/b17-16-,25-21-,28-24+/t35-,36+,37?,38?/m0/s1
InChIKeyFANSYDQJXUKWCS-BUCAXOMUSA-O
MW714.00 g/mol
LogP8.95
Rot. Bonds33

About 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997994) has the molecular formula C39H74N2O7P+ and a molecular weight of 714.00 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID156997994
Molecular FormulaC39H74N2O7P+
Molecular Weight714.00 g/mol
Exact Mass713.52
IUPAC Name2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CC/C=C\CCCCCCC
InChIInChI=1S/C39H73N2O7P/c1-6-8-10-12-14-15-16-17-18-20-24-28-36(42)35(34-47-49(44,45)46-33-32-41(3,4)5)40-39(43)31-27-23-19-22-26-30-38-37(48-38)29-25-21-13-11-9-7-2/h16-17,21,24-25,28,35-38,42H,6-15,18-20,22-23,26-27,29-34H2,1-5H3,(H-,40,43,44,45)/p+1/b17-16-,25-21-,28-24+/t35-,36+,37?,38?/m0/s1
InChIKeyFANSYDQJXUKWCS-BUCAXOMUSA-O
XLogP8.95
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.00
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156998828
2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156997936
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156998040
[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998723
2-[[(4E,8E)-2-(hexadecanoylamino)-3-hydroxydotriaconta-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164502818
2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)triaconta-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138182907
2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138119319
2-[[(2S,3R,4E,8E)-2-(dodecanoylamino)-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134724302
2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138268496
2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138168758
2-[[(4E,8E,12E)-2-(dodecanoylamino)-3-hydroxyicosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138173347
2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138294388

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997994) is 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\CC1OC1CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CC/C=C\CCCCCCC.
What is the InChIKey of 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is FANSYDQJXUKWCS-BUCAXOMUSA-O. The full InChI is InChI=1S/C39H73N2O7P/c1-6-8-10-12-14-15-16-17-18-20-24-28-36(42)35(34-47-49(44,45)46-33-32-41(3,4)5)40-39(43)31-27-23-19-22-26-30-38-37(48-38)29-25-21-13-11-9-7-2/h16-17,21,24-25,28,35-38,42H,6-15,18-20,22-23,26-27,29-34H2,1-5H3,(H-,40,43,44,45)/p+1/b17-16-,25-21-,28-24+/t35-,36+,37?,38?/m0/s1.
What are the key properties of 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 714.00 g/mol, XLogP of 8.95, 33 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoylamino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).