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

C46H95N2O7P — CID 70679106

IUPAC[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C46H95N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(50)47-43(41-55-56(52,53)54-40-39-48(4,5)6)46(51)44(49)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-44,46,49,51H,7-41H2,1-6H3,(H-,47,50,52,53)/t43-,44+,46-/m0/s1
InChIKeyKBZLRRCMFAYCEY-DTLWHLCPSA-N
MW819.25 g/mol
LogP11.56
Rot. Bonds43

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

[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 70679106) has the molecular formula C46H95N2O7P and a molecular weight of 819.25 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID70679106
Molecular FormulaC46H95N2O7P
Molecular Weight819.25 g/mol
Exact Mass818.69
IUPAC Name[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C46H95N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(50)47-43(41-55-56(52,53)54-40-39-48(4,5)6)46(51)44(49)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-44,46,49,51H,7-41H2,1-6H3,(H-,47,50,52,53)/t43-,44+,46-/m0/s1
InChIKeyKBZLRRCMFAYCEY-DTLWHLCPSA-N
XLogP11.56
TPSA128.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.25
LogP ≤ 511.56
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-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679114
[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679189
[3-hydroxy-2-(pentadecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133040649
[3-hydroxy-2-(tricosanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138160820
[2-(henicosanoylamino)-3-hydroxyoctacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138214541
[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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 70679106) is [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(=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-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is KBZLRRCMFAYCEY-DTLWHLCPSA-N. The full InChI is InChI=1S/C46H95N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(50)47-43(41-55-56(52,53)54-40-39-48(4,5)6)46(51)44(49)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-44,46,49,51H,7-41H2,1-6H3,(H-,47,50,52,53)/t43-,44+,46-/m0/s1.
What are the key properties of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 819.25 g/mol, XLogP of 11.56, 43 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-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 70679106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).