[2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate

C80H156N4O12 — CID 171755802

IUPAC[2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate
SMILESCCCCCC(CCC)CCCCCCC(=O)OCC(O)CN1CCCN(CC(O)COC(=O)CCCCCCC(CCC)CCC)CCN(CC(O)COC(=O)CCCCCCC(CCC)CCC)CCCN(CC(O)COC(=O)CCCCCCC(CCC)CCC)CC1
InChIInChI=1S/C80H156N4O12/c1-9-17-26-44-72(43-16-8)48-30-21-25-34-52-80(92)96-68-76(88)64-84-56-36-55-82(62-74(86)66-94-78(90)50-32-23-19-28-46-70(39-12-4)40-13-5)58-57-81(61-73(85)65-93-77(89)49-31-22-18-27-45-69(37-10-2)38-11-3)53-35-54-83(59-60-84)63-75(87)67-95-79(91)51-33-24-20-29-47-71(41-14-6)42-15-7/h69-76,85-88H,9-68H2,1-8H3
InChIKeyYLYLEPGZEBLALZ-UHFFFAOYSA-N
MW1366.14 g/mol
LogP16.61
Rot. Bonds62

About [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate

[2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate (PubChem CID 171755802) has the molecular formula C80H156N4O12 and a molecular weight of 1366.14 g/mol. Its IUPAC name is [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate
PubChem CID171755802
Molecular FormulaC80H156N4O12
Molecular Weight1366.14 g/mol
Exact Mass1365.17
IUPAC Name[2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate
SMILESCCCCCC(CCC)CCCCCCC(=O)OCC(O)CN1CCCN(CC(O)COC(=O)CCCCCCC(CCC)CCC)CCN(CC(O)COC(=O)CCCCCCC(CCC)CCC)CCCN(CC(O)COC(=O)CCCCCCC(CCC)CCC)CC1
InChIInChI=1S/C80H156N4O12/c1-9-17-26-44-72(43-16-8)48-30-21-25-34-52-80(92)96-68-76(88)64-84-56-36-55-82(62-74(86)66-94-78(90)50-32-23-19-28-46-70(39-12-4)40-13-5)58-57-81(61-73(85)65-93-77(89)49-31-22-18-27-45-69(37-10-2)38-11-3)53-35-54-83(59-60-84)63-75(87)67-95-79(91)51-33-24-20-29-47-71(41-14-6)42-15-7/h69-76,85-88H,9-68H2,1-8H3
InChIKeyYLYLEPGZEBLALZ-UHFFFAOYSA-N
XLogP16.61
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds62
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.14
LogP ≤ 516.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate
CID 171755760
[2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate
CID 171755758
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
2-hydroxypentyl hexadecanoate
CID 178043487
2-hydroxypentyl heptanoate
CID 19808030
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-hexyldecyl hexadecanoate
CID 3017919
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate?
The IUPAC name of [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate (CID 171755802) is [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate.
What is the SMILES notation for [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate?
The canonical SMILES for [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate is CCCCCC(CCC)CCCCCCC(=O)OCC(O)CN1CCCN(CC(O)COC(=O)CCCCCCC(CCC)CCC)CCN(CC(O)COC(=O)CCCCCCC(CCC)CCC)CCCN(CC(O)COC(=O)CCCCCCC(CCC)CCC)CC1.
What is the InChIKey of [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate?
The InChIKey is YLYLEPGZEBLALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H156N4O12/c1-9-17-26-44-72(43-16-8)48-30-21-25-34-52-80(92)96-68-76(88)64-84-56-36-55-82(62-74(86)66-94-78(90)50-32-23-19-28-46-70(39-12-4)40-13-5)58-57-81(61-73(85)65-93-77(89)49-31-22-18-27-45-69(37-10-2)38-11-3)53-35-54-83(59-60-84)63-75(87)67-95-79(91)51-33-24-20-29-47-71(41-14-6)42-15-7/h69-76,85-88H,9-68H2,1-8H3.
What are the key properties of [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate?
[2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate has a molecular weight of 1366.14 g/mol, XLogP of 16.61, 62 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate is sourced from PubChem (CID 171755802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).