3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone

C33H33N3O15 — CID 100941709

IUPAC3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone
SMILESO=C1OCCOCCOC(=O)c2cccc(n2)C(=O)OCCOCCOC(=O)c2cccc(n2)C(=O)OCCOCCOC(=O)c2cccc1n2
InChIInChI=1S/C33H33N3O15/c37-28-22-4-1-5-23(34-22)29(38)47-17-11-44-13-19-49-31(40)25-7-3-9-27(36-25)33(42)51-21-15-45-14-20-50-32(41)26-8-2-6-24(35-26)30(39)48-18-12-43-10-16-46-28/h1-9H,10-21H2
InChIKeyGQHWPPRIUYKGJL-UHFFFAOYSA-N
MW711.63 g/mol
LogP1.28
Rot. Bonds

About 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone

3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone (PubChem CID 100941709) has the molecular formula C33H33N3O15 and a molecular weight of 711.63 g/mol. Its IUPAC name is 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone.

Molecular Properties

Compound Name3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone
PubChem CID100941709
Molecular FormulaC33H33N3O15
Molecular Weight711.63 g/mol
Exact Mass711.19
IUPAC Name3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone
SMILESO=C1OCCOCCOC(=O)c2cccc(n2)C(=O)OCCOCCOC(=O)c2cccc(n2)C(=O)OCCOCCOC(=O)c2cccc1n2
InChIInChI=1S/C33H33N3O15/c37-28-22-4-1-5-23(34-22)29(38)47-17-11-44-13-19-49-31(40)25-7-3-9-27(36-25)33(42)51-21-15-45-14-20-50-32(41)26-8-2-6-24(35-26)30(39)48-18-12-43-10-16-46-28/h1-9H,10-21H2
InChIKeyGQHWPPRIUYKGJL-UHFFFAOYSA-N
XLogP1.28
TPSA224.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.63
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone?
The IUPAC name of 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone (CID 100941709) is 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone.
What is the SMILES notation for 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone?
The canonical SMILES for 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone is O=C1OCCOCCOC(=O)c2cccc(n2)C(=O)OCCOCCOC(=O)c2cccc(n2)C(=O)OCCOCCOC(=O)c2cccc1n2.
What is the InChIKey of 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone?
The InChIKey is GQHWPPRIUYKGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O15/c37-28-22-4-1-5-23(34-22)29(38)47-17-11-44-13-19-49-31(40)25-7-3-9-27(36-25)33(42)51-21-15-45-14-20-50-32(41)26-8-2-6-24(35-26)30(39)48-18-12-43-10-16-46-28/h1-9H,10-21H2.
What are the key properties of 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone?
3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone has a molecular weight of 711.63 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone is sourced from PubChem (CID 100941709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).