[3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate

C59H108N2O13S — CID 168884675

IUPAC[3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate
SMILESCCCCC(C)(C)CC(=O)OCCC(C)(COC(=O)CCN(CCC(=O)OCC(C)(COC(=O)CC(C)(C)CCCC)COC(=O)CC(C)(C)CCCC)C(=O)SCCCN(C)C)COC(=O)CC(C)(C)CCCC
InChIInChI=1S/C59H108N2O13S/c1-17-21-28-54(5,6)38-49(64)69-36-32-58(13,43-72-50(65)39-55(7,8)29-22-18-2)42-70-47(62)26-34-61(53(68)75-37-25-33-60(15)16)35-27-48(63)71-44-59(14,45-73-51(66)40-56(9,10)30-23-19-3)46-74-52(67)41-57(11,12)31-24-20-4/h17-46H2,1-16H3
InChIKeyLXNNZZYSPJPPEL-UHFFFAOYSA-N
MW1085.58 g/mol
LogP12.96
Rot. Bonds43

About [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate

[3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate (PubChem CID 168884675) has the molecular formula C59H108N2O13S and a molecular weight of 1085.58 g/mol. Its IUPAC name is [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate.

Molecular Properties

Compound Name[3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate
PubChem CID168884675
Molecular FormulaC59H108N2O13S
Molecular Weight1085.58 g/mol
Exact Mass1084.76
IUPAC Name[3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate
SMILESCCCCC(C)(C)CC(=O)OCCC(C)(COC(=O)CCN(CCC(=O)OCC(C)(COC(=O)CC(C)(C)CCCC)COC(=O)CC(C)(C)CCCC)C(=O)SCCCN(C)C)COC(=O)CC(C)(C)CCCC
InChIInChI=1S/C59H108N2O13S/c1-17-21-28-54(5,6)38-49(64)69-36-32-58(13,43-72-50(65)39-55(7,8)29-22-18-2)42-70-47(62)26-34-61(53(68)75-37-25-33-60(15)16)35-27-48(63)71-44-59(14,45-73-51(66)40-56(9,10)30-23-19-3)46-74-52(67)41-57(11,12)31-24-20-4/h17-46H2,1-16H3
InChIKeyLXNNZZYSPJPPEL-UHFFFAOYSA-N
XLogP12.96
TPSA181.35 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.58
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate
CID 169057613
6-[4-(dimethylamino)butylsulfanylcarbonyl-(6,6-dimethyl-7-octoxycarbonyloxyheptyl)amino]hexyl 3-octylundecanoate
CID 176602826
[(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate
CID 170214674
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
butyl 4-(dimethylamino)butanoate
CID 89434908
dodecyl 3-(dimethylamino)propanoate
CID 11483031
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
CID 172522276
[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate
CID 172587502
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123323673
[2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate
CID 155210210
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate?
The IUPAC name of [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate (CID 168884675) is [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate.
What is the SMILES notation for [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate?
The canonical SMILES for [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate is CCCCC(C)(C)CC(=O)OCCC(C)(COC(=O)CCN(CCC(=O)OCC(C)(COC(=O)CC(C)(C)CCCC)COC(=O)CC(C)(C)CCCC)C(=O)SCCCN(C)C)COC(=O)CC(C)(C)CCCC.
What is the InChIKey of [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate?
The InChIKey is LXNNZZYSPJPPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H108N2O13S/c1-17-21-28-54(5,6)38-49(64)69-36-32-58(13,43-72-50(65)39-55(7,8)29-22-18-2)42-70-47(62)26-34-61(53(68)75-37-25-33-60(15)16)35-27-48(63)71-44-59(14,45-73-51(66)40-56(9,10)30-23-19-3)46-74-52(67)41-57(11,12)31-24-20-4/h17-46H2,1-16H3.
What are the key properties of [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate?
[3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate has a molecular weight of 1085.58 g/mol, XLogP of 12.96, 43 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate is sourced from PubChem (CID 168884675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).