5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate

C36H66N2O10 — CID 118032760

IUPAC5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate
SMILESCCCCCC(OC(=O)CC)C(O)CCCCC(=O)NCNC(=O)CCCCC(O)C(CCCCC)OC(=O)CCCC(=O)OCCC
InChIInChI=1S/C36H66N2O10/c1-5-9-11-20-30(47-34(43)8-4)28(39)18-13-15-22-32(41)37-27-38-33(42)23-16-14-19-29(40)31(21-12-10-6-2)48-36(45)25-17-24-35(44)46-26-7-3/h28-31,39-40H,5-27H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyAMMNGDHVHWYZDM-UHFFFAOYSA-N
MW686.93 g/mol
LogP5.54
Rot. Bonds31

About 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate

5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate (PubChem CID 118032760) has the molecular formula C36H66N2O10 and a molecular weight of 686.93 g/mol. Its IUPAC name is 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate
PubChem CID118032760
Molecular FormulaC36H66N2O10
Molecular Weight686.93 g/mol
Exact Mass686.47
IUPAC Name5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate
SMILESCCCCCC(OC(=O)CC)C(O)CCCCC(=O)NCNC(=O)CCCCC(O)C(CCCCC)OC(=O)CCCC(=O)OCCC
InChIInChI=1S/C36H66N2O10/c1-5-9-11-20-30(47-34(43)8-4)28(39)18-13-15-22-32(41)37-27-38-33(42)23-16-14-19-29(40)31(21-12-10-6-2)48-36(45)25-17-24-35(44)46-26-7-3/h28-31,39-40H,5-27H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyAMMNGDHVHWYZDM-UHFFFAOYSA-N
XLogP5.54
TPSA177.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.93
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate with MolForge

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Related Compounds

propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate
CID 167643844
3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate
CID 118013041
2-[5-[7-hydroxy-18-[10-[[12-hydroxy-13-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadecanoyl]amino]decylamino]-18-oxooctadecan-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 163833432
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate
CID 52931922
2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 73388866
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 162220213
2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 123718095

Frequently Asked Questions

What is the IUPAC name of 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate?
The IUPAC name of 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate (CID 118032760) is 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate is CCCCCC(OC(=O)CC)C(O)CCCCC(=O)NCNC(=O)CCCCC(O)C(CCCCC)OC(=O)CCCC(=O)OCCC.
What is the InChIKey of 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate?
The InChIKey is AMMNGDHVHWYZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N2O10/c1-5-9-11-20-30(47-34(43)8-4)28(39)18-13-15-22-32(41)37-27-38-33(42)23-16-14-19-29(40)31(21-12-10-6-2)48-36(45)25-17-24-35(44)46-26-7-3/h28-31,39-40H,5-27H2,1-4H3,(H,37,41)(H,38,42).
What are the key properties of 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate?
5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate has a molecular weight of 686.93 g/mol, XLogP of 5.54, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate is sourced from PubChem (CID 118032760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).