oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium

C31H59O7P — CID 174454763

IUPACoxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium
SMILESCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCC)C(O)(CO)[P+](=O)[O-]
InChIInChI=1S/C31H59O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(33)31(36,30(35,27-32)39(37)38)29(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h32,35-36H,3-27H2,1-2H3
InChIKeyOJOVKGDXHXSAGQ-UHFFFAOYSA-N
MW574.78 g/mol
LogP7.04
Rot. Bonds29

About oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium

oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium (PubChem CID 174454763) has the molecular formula C31H59O7P and a molecular weight of 574.78 g/mol. Its IUPAC name is oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium.

Molecular Properties

Compound Nameoxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium
PubChem CID174454763
Molecular FormulaC31H59O7P
Molecular Weight574.78 g/mol
Exact Mass574.40
IUPAC Nameoxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium
SMILESCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCC)C(O)(CO)[P+](=O)[O-]
InChIInChI=1S/C31H59O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(33)31(36,30(35,27-32)39(37)38)29(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h32,35-36H,3-27H2,1-2H3
InChIKeyOJOVKGDXHXSAGQ-UHFFFAOYSA-N
XLogP7.04
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione
CID 18699644
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
CID 90865737
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
3-amino-1,3-dihydroxynonadecan-4-one
CID 175005169
diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate
CID 134229385

Frequently Asked Questions

What is the IUPAC name of oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium?
The IUPAC name of oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium (CID 174454763) is oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium.
What is the SMILES notation for oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium?
The canonical SMILES for oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium is CCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCC)C(O)(CO)[P+](=O)[O-].
What is the InChIKey of oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium?
The InChIKey is OJOVKGDXHXSAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(33)31(36,30(35,27-32)39(37)38)29(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h32,35-36H,3-27H2,1-2H3.
What are the key properties of oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium?
oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium has a molecular weight of 574.78 g/mol, XLogP of 7.04, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium is sourced from PubChem (CID 174454763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).