disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane

C74H144Na2O22P2 — CID 161188010

IUPACdisodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane
SMILESC.C.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(C)=O)OC(C)=O)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C38H71O12P.C34H67O10P.2CH4.2Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-37(41)46-30-36(50-38(42)28-26-24-22-20-18-16-14-12-10-8-6-2)32-48-51(43,44)47-31-35(49-34(4)40)29-45-33(3)39;1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h35-36H,5-32H2,1-4H3,(H,43,44);31-32,35-36H,3-30H2,1-2H3,(H,39,40);2*1H4;;/q;;;;2*+1/p-2/t35?,36-;31?,32-;;;;/m11..../s1
InChIKeyUTIODIZCWCSGQB-SSFJKTBGSA-L
MW1493.87 g/mol
LogP11.82
Rot. Bonds70

About disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane

disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane (PubChem CID 161188010) has the molecular formula C74H144Na2O22P2 and a molecular weight of 1493.87 g/mol. Its IUPAC name is disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane.

Molecular Properties

Compound Namedisodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane
PubChem CID161188010
Molecular FormulaC74H144Na2O22P2
Molecular Weight1493.87 g/mol
Exact Mass1492.94
IUPAC Namedisodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane
SMILESC.C.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(C)=O)OC(C)=O)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C38H71O12P.C34H67O10P.2CH4.2Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-37(41)46-30-36(50-38(42)28-26-24-22-20-18-16-14-12-10-8-6-2)32-48-51(43,44)47-31-35(49-34(4)40)29-45-33(3)39;1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h35-36H,5-32H2,1-4H3,(H,43,44);31-32,35-36H,3-30H2,1-2H3,(H,39,40);2*1H4;;/q;;;;2*+1/p-2/t35?,36-;31?,32-;;;;/m11..../s1
InChIKeyUTIODIZCWCSGQB-SSFJKTBGSA-L
XLogP11.82
TPSA315.44 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds70
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.87
LogP ≤ 511.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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'}

Analyze disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane with MolForge

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Related Compounds

sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
CID 23683491
sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
CID 75228758
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium
CID 71528140
2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 171042360
[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate
CID 138226910
[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate
CID 138226875
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168

Frequently Asked Questions

What is the IUPAC name of disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane?
The IUPAC name of disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane (CID 161188010) is disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane.
What is the SMILES notation for disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane?
The canonical SMILES for disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane is C.C.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(C)=O)OC(C)=O)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane?
The InChIKey is UTIODIZCWCSGQB-SSFJKTBGSA-L. The full InChI is InChI=1S/C38H71O12P.C34H67O10P.2CH4.2Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-37(41)46-30-36(50-38(42)28-26-24-22-20-18-16-14-12-10-8-6-2)32-48-51(43,44)47-31-35(49-34(4)40)29-45-33(3)39;1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h35-36H,5-32H2,1-4H3,(H,43,44);31-32,35-36H,3-30H2,1-2H3,(H,39,40);2*1H4;;/q;;;;2*+1/p-2/t35?,36-;31?,32-;;;;/m11..../s1.
What are the key properties of disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane?
disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane has a molecular weight of 1493.87 g/mol, XLogP of 11.82, 70 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane is sourced from PubChem (CID 161188010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).