sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate

C41H79NaO9S — CID 159869263

IUPACsodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C41H80O9S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)48-36-41(35-42,38-50-51(45,46)47)37-49-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-38H2,1-2H3,(H,45,46,47);/q;+1/p-1
InChIKeyNSCYLAPJGFOSIG-UHFFFAOYSA-M
MW771.13 g/mol
LogP8.06
Rot. Bonds40

About sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate

sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate (PubChem CID 159869263) has the molecular formula C41H79NaO9S and a molecular weight of 771.13 g/mol. Its IUPAC name is sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate.

Molecular Properties

Compound Namesodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate
PubChem CID159869263
Molecular FormulaC41H79NaO9S
Molecular Weight771.13 g/mol
Exact Mass770.53
IUPAC Namesodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C41H80O9S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)48-36-41(35-42,38-50-51(45,46)47)37-49-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-38H2,1-2H3,(H,45,46,47);/q;+1/p-1
InChIKeyNSCYLAPJGFOSIG-UHFFFAOYSA-M
XLogP8.06
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.13
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
CID 138401472
6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate
CID 19938499
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003

Frequently Asked Questions

What is the IUPAC name of sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate?
The IUPAC name of sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate (CID 159869263) is sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate.
What is the SMILES notation for sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate?
The canonical SMILES for sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate is CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate?
The InChIKey is NSCYLAPJGFOSIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H80O9S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)48-36-41(35-42,38-50-51(45,46)47)37-49-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-38H2,1-2H3,(H,45,46,47);/q;+1/p-1.
What are the key properties of sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate?
sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate has a molecular weight of 771.13 g/mol, XLogP of 8.06, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate is sourced from PubChem (CID 159869263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).