pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate

C24H40Na5O18P3 — CID 112758561

IUPACpentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate
SMILESCCCCCC(=O)OC1C(OC(=O)CCCCC)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])O)C1OC(=O)CCCCC.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H45O18P3.5Na/c1-4-7-10-13-16(25)37-19-20(38-17(26)14-11-8-5-2)22(40-43(28,29)30)24(42-45(34,35)36)23(41-44(31,32)33)21(19)39-18(27)15-12-9-6-3;;;;;/h19-24H,4-15H2,1-3H3,(H2,28,29,30)(H2,31,32,33)(H2,34,35,36);;;;;/q;5*+1/p-5
InChIKeyOEUNJJLALUBUFB-UHFFFAOYSA-I
MW824.44 g/mol
LogP-15.23
Rot. Bonds21

About pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate

pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate (PubChem CID 112758561) has the molecular formula C24H40Na5O18P3 and a molecular weight of 824.44 g/mol. Its IUPAC name is pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Namepentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate
PubChem CID112758561
Molecular FormulaC24H40Na5O18P3
Molecular Weight824.44 g/mol
Exact Mass824.09
IUPAC Namepentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate
SMILESCCCCCC(=O)OC1C(OC(=O)CCCCC)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])O)C1OC(=O)CCCCC.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H45O18P3.5Na/c1-4-7-10-13-16(25)37-19-20(38-17(26)14-11-8-5-2)22(40-43(28,29)30)24(42-45(34,35)36)23(41-44(31,32)33)21(19)39-18(27)15-12-9-6-3;;;;;/h19-24H,4-15H2,1-3H3,(H2,28,29,30)(H2,31,32,33)(H2,34,35,36);;;;;/q;5*+1/p-5
InChIKeyOEUNJJLALUBUFB-UHFFFAOYSA-I
XLogP-15.23
TPSA293.33 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.44
LogP ≤ 5-15.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

nonasodium;[2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonatooxycyclohexyl] phosphate
CID 23609
copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 154586091
[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
CID 87872743
sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate
CID 23670684
[(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate
CID 102354179
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
cyclopropyl decanoate
CID 154321154
disodium;[(2R,3R,4R,5S,6R)-6-(phosphonooxymethyl)-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] phosphate
CID 166633152
[3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate
CID 75660880
[(1R,2S,4S,5S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-bis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 171152387

Frequently Asked Questions

What is the IUPAC name of pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate?
The IUPAC name of pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate (CID 112758561) is pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate?
The canonical SMILES for pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate is CCCCCC(=O)OC1C(OC(=O)CCCCC)C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])O)C1OC(=O)CCCCC.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate?
The InChIKey is OEUNJJLALUBUFB-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H45O18P3.5Na/c1-4-7-10-13-16(25)37-19-20(38-17(26)14-11-8-5-2)22(40-43(28,29)30)24(42-45(34,35)36)23(41-44(31,32)33)21(19)39-18(27)15-12-9-6-3;;;;;/h19-24H,4-15H2,1-3H3,(H2,28,29,30)(H2,31,32,33)(H2,34,35,36);;;;;/q;5*+1/p-5.
What are the key properties of pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate?
pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate has a molecular weight of 824.44 g/mol, XLogP of -15.23, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 112758561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).