[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate

C40H70O13S6 — CID 87208232

IUPAC[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
SMILESCC(S)CCC(=O)OCC(COCC(COC(=O)CCC(C)S)(COC(=O)CCC(C)S)COC(=O)CCC(C)S)(COC(=O)CCC(C)S)COC(=O)CCC(C)S
InChIInChI=1S/C40H70O13S6/c1-27(54)7-13-33(41)48-21-39(22-49-34(42)14-8-28(2)55,23-50-35(43)15-9-29(3)56)19-47-20-40(24-51-36(44)16-10-30(4)57,25-52-37(45)17-11-31(5)58)26-53-38(46)18-12-32(6)59/h27-32,54-59H,7-26H2,1-6H3
InChIKeyNOUDMVPQFOJWLA-UHFFFAOYSA-N
MW951.39 g/mol
LogP6.83
Rot. Bonds34

About [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate

[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate (PubChem CID 87208232) has the molecular formula C40H70O13S6 and a molecular weight of 951.39 g/mol. Its IUPAC name is [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate.

Molecular Properties

Compound Name[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
PubChem CID87208232
Molecular FormulaC40H70O13S6
Molecular Weight951.39 g/mol
Exact Mass950.31
IUPAC Name[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
SMILESCC(S)CCC(=O)OCC(COCC(COC(=O)CCC(C)S)(COC(=O)CCC(C)S)COC(=O)CCC(C)S)(COC(=O)CCC(C)S)COC(=O)CCC(C)S
InChIInChI=1S/C40H70O13S6/c1-27(54)7-13-33(41)48-21-39(22-49-34(42)14-8-28(2)55,23-50-35(43)15-9-29(3)56)19-47-20-40(24-51-36(44)16-10-30(4)57,25-52-37(45)17-11-31(5)58)26-53-38(46)18-12-32(6)59/h27-32,54-59H,7-26H2,1-6H3
InChIKeyNOUDMVPQFOJWLA-UHFFFAOYSA-N
XLogP6.83
TPSA167.03 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500951.39
LogP ≤ 56.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
2-[2-(4-sulfanylpentanoyloxy)ethoxy]ethyl 4-sulfanylpentanoate
CID 87208223
[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2-[[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2,2-bis[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propoxy]methyl]-2-[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propyl] 3-(2-methylpropylsulfanyl)propanoate
CID 140903576
[3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 161492618
[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
CID 159691983
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 140560376
1-O-[3-(5-methoxy-5-oxopentanoyl)oxy-2,2-bis[(5-methoxy-5-oxopentanoyl)oxymethyl]propyl] 5-O-methyl 2-methylpentanedioate
CID 59340010
4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
CID 59248502
[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
CID 90212421
[2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate
CID 58143061

Frequently Asked Questions

What is the IUPAC name of [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate?
The IUPAC name of [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate (CID 87208232) is [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate.
What is the SMILES notation for [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate?
The canonical SMILES for [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate is CC(S)CCC(=O)OCC(COCC(COC(=O)CCC(C)S)(COC(=O)CCC(C)S)COC(=O)CCC(C)S)(COC(=O)CCC(C)S)COC(=O)CCC(C)S.
What is the InChIKey of [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate?
The InChIKey is NOUDMVPQFOJWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O13S6/c1-27(54)7-13-33(41)48-21-39(22-49-34(42)14-8-28(2)55,23-50-35(43)15-9-29(3)56)19-47-20-40(24-51-36(44)16-10-30(4)57,25-52-37(45)17-11-31(5)58)26-53-38(46)18-12-32(6)59/h27-32,54-59H,7-26H2,1-6H3.
What are the key properties of [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate?
[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate has a molecular weight of 951.39 g/mol, XLogP of 6.83, 34 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate is sourced from PubChem (CID 87208232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).