sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate

C300H573ClN9NaO38P4 — CID 159805687

IUPACsodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CC)NC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](CC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCC)[C@H](O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](COP1(=O)OCCO1)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(O)[C@@H](N)CO.CN(C)C.C[O-].O=P1(Cl)OCCO1.[Na+]
InChIInChI=1S/C44H80NO7P.C43H76NO7P.C42H75NO3.C41H73NO4.C37H76NO6P.C35H69NO2.C34H69NO3.C18H39NO2.C3H9N.C2H4ClO3P.CH3O.Na/c1-4-7-9-11-13-15-17-19-21-23-25-27-32-36-42(52-44(47)40-34-30-29-31-35-40)41(39-51-53(48,49)50-38-6-3)45-43(46)37-33-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(51-43(46)39-32-28-27-29-33-39)40(38-50-52(47)48-36-37-49-52)44-42(45)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7-9-11-13-15-17-19-21-23-25-27-32-36-40(46-42(45)38-34-30-29-31-35-38)39(6-3)43-41(44)37-33-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-39(46-41(45)37-32-28-27-29-33-37)38(36-43)42-40(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)35(34-44-45(41,42)43-33-6-3)38-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34(37)33(6-3)36-35(38)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;1-4(2)3;3-7(4)5-1-2-6-7;1-2;/h29-31,34-35,41-42H,4-28,32-33,36-39H2,1-3H3,(H,45,46)(H,48,49);27-29,32-33,40-41H,3-26,30-31,34-38H2,1-2H3,(H,44,45);29-31,34-35,39-40H,4-28,32-33,36-37H2,1-3H3,(H,43,44);27-29,32-33,38-39,43H,3-26,30-31,34-36H2,1-2H3,(H,42,44);35-36,39H,4-34H2,1-3H3,(H,38,40)(H,41,42);29,31,33-34,37H,4-28,30,32H2,1-3H3,(H,36,38);32-33,36-37H,3-31H2,1-2H3,(H,35,38);17-18,20-21H,2-16,19H2,1H3;1-3H3;1-2H2;1H3;/q;;;;;;;;;;-1;+1/b;;;;;31-29+;;;;;;/t41-,42+;40-,41+;39-,40+;38-,39+;35-,36+;33-,34+;32-,33+;17-,18?;;;;/m00000000..../s1
InChIKeyNKIZLTYCVWLUCN-TZKGQLQISA-N
MW5097.25 g/mol
LogP84.55
Rot. Bonds252

About sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate

sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate (PubChem CID 159805687) has the molecular formula C300H573ClN9NaO38P4 and a molecular weight of 5097.25 g/mol. Its IUPAC name is sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate.

Molecular Properties

Compound Namesodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate
PubChem CID159805687
Molecular FormulaC300H573ClN9NaO38P4
Molecular Weight5097.25 g/mol
Exact Mass5093.17
IUPAC Namesodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CC)NC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](CC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCC)[C@H](O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](COP1(=O)OCCO1)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(O)[C@@H](N)CO.CN(C)C.C[O-].O=P1(Cl)OCCO1.[Na+]
InChIInChI=1S/C44H80NO7P.C43H76NO7P.C42H75NO3.C41H73NO4.C37H76NO6P.C35H69NO2.C34H69NO3.C18H39NO2.C3H9N.C2H4ClO3P.CH3O.Na/c1-4-7-9-11-13-15-17-19-21-23-25-27-32-36-42(52-44(47)40-34-30-29-31-35-40)41(39-51-53(48,49)50-38-6-3)45-43(46)37-33-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(51-43(46)39-32-28-27-29-33-39)40(38-50-52(47)48-36-37-49-52)44-42(45)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7-9-11-13-15-17-19-21-23-25-27-32-36-40(46-42(45)38-34-30-29-31-35-38)39(6-3)43-41(44)37-33-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-39(46-41(45)37-32-28-27-29-33-37)38(36-43)42-40(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)35(34-44-45(41,42)43-33-6-3)38-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34(37)33(6-3)36-35(38)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;1-4(2)3;3-7(4)5-1-2-6-7;1-2;/h29-31,34-35,41-42H,4-28,32-33,36-39H2,1-3H3,(H,45,46)(H,48,49);27-29,32-33,40-41H,3-26,30-31,34-38H2,1-2H3,(H,44,45);29-31,34-35,39-40H,4-28,32-33,36-37H2,1-3H3,(H,43,44);27-29,32-33,38-39,43H,3-26,30-31,34-36H2,1-2H3,(H,42,44);35-36,39H,4-34H2,1-3H3,(H,38,40)(H,41,42);29,31,33-34,37H,4-28,30,32H2,1-3H3,(H,36,38);32-33,36-37H,3-31H2,1-2H3,(H,35,38);17-18,20-21H,2-16,19H2,1H3;1-3H3;1-2H2;1H3;/q;;;;;;;;;;-1;+1/b;;;;;31-29+;;;;;;/t41-,42+;40-,41+;39-,40+;38-,39+;35-,36+;33-,34+;32-,33+;17-,18?;;;;/m00000000..../s1
InChIKeyNKIZLTYCVWLUCN-TZKGQLQISA-N
XLogP84.55
TPSA694.64 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds252
Heavy Atoms353
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005097.25
LogP ≤ 584.55
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Analyze sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate with MolForge

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Launch Full Analysis

Related Compounds

N,N-dimethylmethanamine;ethynylphosphane;[(E,2R,3R)-2-(hexadecanoylamino)-3-methyloctadec-4-enyl] propyl hydrogen phosphate;N-[(E,2R,3R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide;N-[(E,2R,3R)-3-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-2-yl]hexadecanamide
CID 161494226
[(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate
CID 90436229
[(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate
CID 90436287
2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
CID 165259603
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
CID 165196105
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate
CID 165264026
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytridecyl] hydrogen phosphate
CID 165291716
2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165311875
2-aminoethyl [3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] hydrogen phosphate
CID 165335036
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexacosyl] hydrogen phosphate
CID 165238787
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165251552
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]tridecyl] hydrogen phosphate
CID 165248501

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate?
The IUPAC name of sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate (CID 159805687) is sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate.
What is the SMILES notation for sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate?
The canonical SMILES for sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CC)NC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](CC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCC)[C@H](O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)N[C@@H](COP1(=O)OCCO1)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.CCCCCCCCCCCCCCCC(O)[C@@H](N)CO.CN(C)C.C[O-].O=P1(Cl)OCCO1.[Na+].
What is the InChIKey of sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate?
The InChIKey is NKIZLTYCVWLUCN-TZKGQLQISA-N. The full InChI is InChI=1S/C44H80NO7P.C43H76NO7P.C42H75NO3.C41H73NO4.C37H76NO6P.C35H69NO2.C34H69NO3.C18H39NO2.C3H9N.C2H4ClO3P.CH3O.Na/c1-4-7-9-11-13-15-17-19-21-23-25-27-32-36-42(52-44(47)40-34-30-29-31-35-40)41(39-51-53(48,49)50-38-6-3)45-43(46)37-33-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(51-43(46)39-32-28-27-29-33-39)40(38-50-52(47)48-36-37-49-52)44-42(45)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7-9-11-13-15-17-19-21-23-25-27-32-36-40(46-42(45)38-34-30-29-31-35-38)39(6-3)43-41(44)37-33-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-39(46-41(45)37-32-28-27-29-33-37)38(36-43)42-40(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)35(34-44-45(41,42)43-33-6-3)38-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34(37)33(6-3)36-35(38)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;1-4(2)3;3-7(4)5-1-2-6-7;1-2;/h29-31,34-35,41-42H,4-28,32-33,36-39H2,1-3H3,(H,45,46)(H,48,49);27-29,32-33,40-41H,3-26,30-31,34-38H2,1-2H3,(H,44,45);29-31,34-35,39-40H,4-28,32-33,36-37H2,1-3H3,(H,43,44);27-29,32-33,38-39,43H,3-26,30-31,34-36H2,1-2H3,(H,42,44);35-36,39H,4-34H2,1-3H3,(H,38,40)(H,41,42);29,31,33-34,37H,4-28,30,32H2,1-3H3,(H,36,38);32-33,36-37H,3-31H2,1-2H3,(H,35,38);17-18,20-21H,2-16,19H2,1H3;1-3H3;1-2H2;1H3;/q;;;;;;;;;;-1;+1/b;;;;;31-29+;;;;;;/t41-,42+;40-,41+;39-,40+;38-,39+;35-,36+;33-,34+;32-,33+;17-,18?;;;;/m00000000..../s1.
What are the key properties of sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate?
sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate has a molecular weight of 5097.25 g/mol, XLogP of 84.55, 252 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-aminooctadecane-1,3-diol;2-chloro-1,3,2λ5-dioxaphospholane 2-oxide;N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide;N,N-dimethylmethanamine;[(2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadecan-3-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] propyl hydrogen phosphate;[(2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadecan-3-yl] benzoate;[(3S,4R)-3-(hexadecanoylamino)nonadecan-4-yl] benzoate;[(2S,3R)-2-(hexadecanoylamino)-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadecan-3-yl] benzoate;N-[(E,3S,4R)-4-hydroxynonadec-5-en-3-yl]hexadecanamide;methanolate is sourced from PubChem (CID 159805687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).