[(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C30H64NO8P — CID 87316927

IUPAC[(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(O)CO
InChIInChI=1S/C30H64NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(34)30(37-24-20-19-21-28(33)26-32)27-39-40(35,36)38-25-23-31(2,3)4/h28-30,32-34H,5-27H2,1-4H3/t28?,29-,30+/m1/s1
InChIKeyLJTDWYNCRGKYTL-ZECMKTFBSA-N
MW597.82 g/mol
LogP5.34
Rot. Bonds30

About [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87316927) has the molecular formula C30H64NO8P and a molecular weight of 597.82 g/mol. Its IUPAC name is [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87316927
Molecular FormulaC30H64NO8P
Molecular Weight597.82 g/mol
Exact Mass597.44
IUPAC Name[(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(O)CO
InChIInChI=1S/C30H64NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(34)30(37-24-20-19-21-28(33)26-32)27-39-40(35,36)38-25-23-31(2,3)4/h28-30,32-34H,5-27H2,1-4H3/t28?,29-,30+/m1/s1
InChIKeyLJTDWYNCRGKYTL-ZECMKTFBSA-N
XLogP5.34
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.82
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88503852
[(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87317080
[(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87582048
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
[3-hydroxy-2-(pentadecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133040649
[3-hydroxy-2-(tricosanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138160820

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87316927) is [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(O)CO.
What is the InChIKey of [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LJTDWYNCRGKYTL-ZECMKTFBSA-N. The full InChI is InChI=1S/C30H64NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(34)30(37-24-20-19-21-28(33)26-32)27-39-40(35,36)38-25-23-31(2,3)4/h28-30,32-34H,5-27H2,1-4H3/t28?,29-,30+/m1/s1.
What are the key properties of [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 597.82 g/mol, XLogP of 5.34, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87316927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).