[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H83N2O7P — CID 70679189

IUPAC[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C40H83N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(44)41-37(35-49-50(46,47)48-34-33-42(4,5)6)40(45)38(43)31-28-25-22-20-19-21-24-27-30-36(2)3/h36-38,40,43,45H,7-35H2,1-6H3,(H-,41,44,46,47)/t37-,38+,40-/m0/s1
InChIKeyFFBLTPOQVUBIBU-HIERITDVSA-N
MW735.09 g/mol
LogP9.22
Rot. Bonds37

About [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 70679189) has the molecular formula C40H83N2O7P and a molecular weight of 735.09 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID70679189
Molecular FormulaC40H83N2O7P
Molecular Weight735.09 g/mol
Exact Mass734.59
IUPAC Name[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C40H83N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(44)41-37(35-49-50(46,47)48-34-33-42(4,5)6)40(45)38(43)31-28-25-22-20-19-21-24-27-30-36(2)3/h36-38,40,43,45H,7-35H2,1-6H3,(H-,41,44,46,47)/t37-,38+,40-/m0/s1
InChIKeyFFBLTPOQVUBIBU-HIERITDVSA-N
XLogP9.22
TPSA128.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.09
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679106
[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679114
[2-(hexacosanoylamino)-3-hydroxyheptacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138312408
[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133039935
[3-hydroxy-2-(nonacosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138281442
[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749583
[(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931153
[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741326
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760823
[3-hydroxy-2-(nonadecanoylamino)nonacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138290672
[(2S,3R)-3-hydroxy-2-(tridecanoylamino)pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134731760
[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138176677

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 70679189) is [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is FFBLTPOQVUBIBU-HIERITDVSA-N. The full InChI is InChI=1S/C40H83N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(44)41-37(35-49-50(46,47)48-34-33-42(4,5)6)40(45)38(43)31-28-25-22-20-19-21-24-27-30-36(2)3/h36-38,40,43,45H,7-35H2,1-6H3,(H-,41,44,46,47)/t37-,38+,40-/m0/s1.
What are the key properties of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 735.09 g/mol, XLogP of 9.22, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 70679189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).