tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate

C56H97NO8 — CID 177352701

IUPACtridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCC)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C56H97NO8/c1-7-11-14-20-27-45(28-21-15-12-8-2)63-52(61)30-22-17-16-18-24-38-57(37-13-9-3)39-25-19-23-29-51(60)62-42-49(59)56-50(64-53(65-56)26-10-4)41-48-46-32-31-43-40-44(58)33-35-54(43,5)47(46)34-36-55(48,56)6/h43,45-48,50,53H,7-42H2,1-6H3
InChIKeyIKMMCJRKEAJXPZ-UHFFFAOYSA-N
MW912.39 g/mol
LogP13.46
Rot. Bonds33

About tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate

tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate (PubChem CID 177352701) has the molecular formula C56H97NO8 and a molecular weight of 912.39 g/mol. Its IUPAC name is tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate.

Molecular Properties

Compound Nametridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate
PubChem CID177352701
Molecular FormulaC56H97NO8
Molecular Weight912.39 g/mol
Exact Mass911.72
IUPAC Nametridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCC)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C56H97NO8/c1-7-11-14-20-27-45(28-21-15-12-8-2)63-52(61)30-22-17-16-18-24-38-57(37-13-9-3)39-25-19-23-29-51(60)62-42-49(59)56-50(64-53(65-56)26-10-4)41-48-46-32-31-43-40-44(58)33-35-54(43,5)47(46)34-36-55(48,56)6/h43,45-48,50,53H,7-42H2,1-6H3
InChIKeyIKMMCJRKEAJXPZ-UHFFFAOYSA-N
XLogP13.46
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.39
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(11-hydroxy-9,13-dimethyl-6-propylspiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,2'-oxirane]-8-yl)-2-oxoethyl] 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(4-hydroxybutyl)amino]hexanoate
CID 177352628
[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate
CID 177352814
[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate
CID 177352539
[(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate
CID 6428270
[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 6428259
[(8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 118646122
ethyl 4-[(5R,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 138458292
1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate
CID 70465225
[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate
CID 91471973
[2-[(5S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 46397451
methyl 5-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexanoate
CID 23400079
ethane;methane;methyl 4-[(5R,8S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 145177732

Frequently Asked Questions

What is the IUPAC name of tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate?
The IUPAC name of tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate (CID 177352701) is tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate.
What is the SMILES notation for tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate?
The canonical SMILES for tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate is CCCCCCC(CCCCCC)OC(=O)CCCCCCCN(CCCC)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4CC(=O)CCC4(C)C3CCC12C.
What is the InChIKey of tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate?
The InChIKey is IKMMCJRKEAJXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H97NO8/c1-7-11-14-20-27-45(28-21-15-12-8-2)63-52(61)30-22-17-16-18-24-38-57(37-13-9-3)39-25-19-23-29-51(60)62-42-49(59)56-50(64-53(65-56)26-10-4)41-48-46-32-31-43-40-44(58)33-35-54(43,5)47(46)34-36-55(48,56)6/h43,45-48,50,53H,7-42H2,1-6H3.
What are the key properties of tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate?
tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate has a molecular weight of 912.39 g/mol, XLogP of 13.46, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-7-yl 8-[butyl-[6-[2-(9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl)-2-oxoethoxy]-6-oxohexyl]amino]octanoate is sourced from PubChem (CID 177352701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).