disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate

C30H57Na2O8PS — CID 59520678

IUPACdisodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])CSCCCCCCCCCCCCOC=O.[Na+].[Na+]
InChIInChI=1S/C30H59O8PS.2Na/c1-2-3-4-5-6-7-8-11-14-17-20-23-30(32)38-29(26-37-39(33,34)35)27-40-25-22-19-16-13-10-9-12-15-18-21-24-36-28-31;;/h28-29H,2-27H2,1H3,(H2,33,34,35);;/q;2*+1/p-2/t29-;;/m1../s1
InChIKeyRTBHTPKDCRYHGX-SYXKTQFYSA-L
MW654.80 g/mol
LogP1.26
Rot. Bonds32

About disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate

disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate (PubChem CID 59520678) has the molecular formula C30H57Na2O8PS and a molecular weight of 654.80 g/mol. Its IUPAC name is disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate
PubChem CID59520678
Molecular FormulaC30H57Na2O8PS
Molecular Weight654.80 g/mol
Exact Mass654.33
IUPAC Namedisodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])CSCCCCCCCCCCCCOC=O.[Na+].[Na+]
InChIInChI=1S/C30H59O8PS.2Na/c1-2-3-4-5-6-7-8-11-14-17-20-23-30(32)38-29(26-37-39(33,34)35)27-40-25-22-19-16-13-10-9-12-15-18-21-24-36-28-31;;/h28-29H,2-27H2,1H3,(H2,33,34,35);;/q;2*+1/p-2/t29-;;/m1../s1
InChIKeyRTBHTPKDCRYHGX-SYXKTQFYSA-L
XLogP1.26
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.80
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;[(2R)-3-(9-formyloxynonylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521032
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate
CID 59521338
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521012
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate
CID 59522215
disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate
CID 59522176
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
CID 59522195
disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520923

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate (CID 59520678) is disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate is CCCCCCCCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])CSCCCCCCCCCCCCOC=O.[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate?
The InChIKey is RTBHTPKDCRYHGX-SYXKTQFYSA-L. The full InChI is InChI=1S/C30H59O8PS.2Na/c1-2-3-4-5-6-7-8-11-14-17-20-23-30(32)38-29(26-37-39(33,34)35)27-40-25-22-19-16-13-10-9-12-15-18-21-24-36-28-31;;/h28-29H,2-27H2,1H3,(H2,33,34,35);;/q;2*+1/p-2/t29-;;/m1../s1.
What are the key properties of disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate?
disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate has a molecular weight of 654.80 g/mol, XLogP of 1.26, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate is sourced from PubChem (CID 59520678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).