hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium

C20H39NO9P+ — CID 57346109

IUPAChydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium
SMILESCCCCCCCCCCCC(O)CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[P+](=O)O
InChIInChI=1S/C20H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-15(23)12-18(25)21-16(13-22)19(26)20(27)17(24)14-30-31(28)29/h13,15-17,19-20,23-24,26-27H,2-12,14H2,1H3,(H-,21,25,28,29)/p+1/t15?,16-,17+,19+,20+/m0/s1
InChIKeyLTAJZYWFFWHECS-LEJFCBNZSA-O
MW468.50 g/mol
LogP1.09
Rot. Bonds20

About hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium

hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium (PubChem CID 57346109) has the molecular formula C20H39NO9P+ and a molecular weight of 468.50 g/mol. Its IUPAC name is hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium.

Molecular Properties

Compound Namehydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium
PubChem CID57346109
Molecular FormulaC20H39NO9P+
Molecular Weight468.50 g/mol
Exact Mass468.24
IUPAC Namehydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium
SMILESCCCCCCCCCCCC(O)CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[P+](=O)O
InChIInChI=1S/C20H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-15(23)12-18(25)21-16(13-22)19(26)20(27)17(24)14-30-31(28)29/h13,15-17,19-20,23-24,26-27H,2-12,14H2,1H3,(H-,21,25,28,29)/p+1/t15?,16-,17+,19+,20+/m0/s1
InChIKeyLTAJZYWFFWHECS-LEJFCBNZSA-O
XLogP1.09
TPSA173.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide
CID 88698330
3-hydroxy-N-octadecan-2-ylhexadecanamide
CID 174499474
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
CID 20622219
N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide
CID 138240518
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide
CID 138132770
N-(1,3-dihydroxydocosan-2-yl)-3-hydroxyoctadecanamide
CID 138171691
N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxypentadecanamide
CID 138277613
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxydocosanamide
CID 138280375
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide
CID 138122389
N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxyoctacosanamide
CID 138245888
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxydodecanamide
CID 138132813
N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide
CID 138217183

Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium?
The IUPAC name of hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium (CID 57346109) is hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium.
What is the SMILES notation for hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium?
The canonical SMILES for hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium is CCCCCCCCCCCC(O)CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[P+](=O)O.
What is the InChIKey of hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium?
The InChIKey is LTAJZYWFFWHECS-LEJFCBNZSA-O. The full InChI is InChI=1S/C20H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-15(23)12-18(25)21-16(13-22)19(26)20(27)17(24)14-30-31(28)29/h13,15-17,19-20,23-24,26-27H,2-12,14H2,1H3,(H-,21,25,28,29)/p+1/t15?,16-,17+,19+,20+/m0/s1.
What are the key properties of hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium?
hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium has a molecular weight of 468.50 g/mol, XLogP of 1.09, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3-hydroxytetradecanoylamino)-6-oxohexoxy]phosphanium is sourced from PubChem (CID 57346109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).