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

C94H184N4O12 — CID 171755760

IUPAC[2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CN1CCCN(CC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCN(CC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCN(CC(O)COC(=O)CCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C94H184N4O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-91(103)107-83-87(99)79-95-71-65-72-97(81-89(101)85-109-93(105)69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)77-78-98(82-90(102)86-110-94(106)70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74-66-73-96(76-75-95)80-88(100)84-108-92(104)68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h87-90,99-102H,5-86H2,1-4H3
InChIKeyPDTXXMLQJNZBCT-UHFFFAOYSA-N
MW1562.52 g/mol
LogP22.65
Rot. Bonds80

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

[2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate (PubChem CID 171755760) has the molecular formula C94H184N4O12 and a molecular weight of 1562.52 g/mol. Its IUPAC name is [2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate
PubChem CID171755760
Molecular FormulaC94H184N4O12
Molecular Weight1562.52 g/mol
Exact Mass1561.39
IUPAC Name[2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CN1CCCN(CC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCN(CC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCN(CC(O)COC(=O)CCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C94H184N4O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-91(103)107-83-87(99)79-95-71-65-72-97(81-89(101)85-109-93(105)69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)77-78-98(82-90(102)86-110-94(106)70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74-66-73-96(76-75-95)80-88(100)84-108-92(104)68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h87-90,99-102H,5-86H2,1-4H3
InChIKeyPDTXXMLQJNZBCT-UHFFFAOYSA-N
XLogP22.65
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds80
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.52
LogP ≤ 522.65
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'}

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Related Compounds

[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
[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
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate?
The IUPAC name of [2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate (CID 171755760) is [2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate.
What is the SMILES notation for [2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate?
The canonical SMILES for [2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CN1CCCN(CC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCN(CC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCN(CC(O)COC(=O)CCCCCCCCCCCCCCCCC)CC1.
What is the InChIKey of [2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate?
The InChIKey is PDTXXMLQJNZBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H184N4O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-91(103)107-83-87(99)79-95-71-65-72-97(81-89(101)85-109-93(105)69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)77-78-98(82-90(102)86-110-94(106)70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74-66-73-96(76-75-95)80-88(100)84-108-92(104)68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h87-90,99-102H,5-86H2,1-4H3.
What are the key properties of [2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate?
[2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate has a molecular weight of 1562.52 g/mol, XLogP of 22.65, 80 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-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate is sourced from PubChem (CID 171755760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).