11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene

C36H51N5O3 — CID 132513518

IUPAC11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene
SMILESCN1CCN2CCN(C)Cc3cccc(c3)OCCN(CCOc3cccc(c3)C1)CCOc1cccc(c1)CN(C)CC2
InChIInChI=1S/C36H51N5O3/c1-37-13-16-40-17-14-38(2)29-32-8-5-11-35(26-32)43-23-20-41(19-22-42-34-10-4-7-31(25-34)28-37)21-24-44-36-12-6-9-33(27-36)30-39(3)15-18-40/h4-12,25-27H,13-24,28-30H2,1-3H3
InChIKeyYWEKNGGPNCMUHM-UHFFFAOYSA-N
MW601.84 g/mol
LogP4.15
Rot. Bonds

About 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene

11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene (PubChem CID 132513518) has the molecular formula C36H51N5O3 and a molecular weight of 601.84 g/mol. Its IUPAC name is 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene.

Molecular Properties

Compound Name11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene
PubChem CID132513518
Molecular FormulaC36H51N5O3
Molecular Weight601.84 g/mol
Exact Mass601.40
IUPAC Name11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene
SMILESCN1CCN2CCN(C)Cc3cccc(c3)OCCN(CCOc3cccc(c3)C1)CCOc1cccc(c1)CN(C)CC2
InChIInChI=1S/C36H51N5O3/c1-37-13-16-40-17-14-38(2)29-32-8-5-11-35(26-32)43-23-20-41(19-22-42-34-10-4-7-31(25-34)28-37)21-24-44-36-12-6-9-33(27-36)30-39(3)15-18-40/h4-12,25-27H,13-24,28-30H2,1-3H3
InChIKeyYWEKNGGPNCMUHM-UHFFFAOYSA-N
XLogP4.15
TPSA43.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene?
The IUPAC name of 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene (CID 132513518) is 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene.
What is the SMILES notation for 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene?
The canonical SMILES for 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene is CN1CCN2CCN(C)Cc3cccc(c3)OCCN(CCOc3cccc(c3)C1)CCOc1cccc(c1)CN(C)CC2.
What is the InChIKey of 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene?
The InChIKey is YWEKNGGPNCMUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O3/c1-37-13-16-40-17-14-38(2)29-32-8-5-11-35(26-32)43-23-20-41(19-22-42-34-10-4-7-31(25-34)28-37)21-24-44-36-12-6-9-33(27-36)30-39(3)15-18-40/h4-12,25-27H,13-24,28-30H2,1-3H3.
What are the key properties of 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene?
11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene has a molecular weight of 601.84 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17,36-trimethyl-4,24,29-trioxa-1,11,14,17,36-pentazapentacyclo[12.12.12.15,9.119,23.130,34]hentetraconta-5,7,9(41),19(40),20,22,30,32,34(39)-nonaene is sourced from PubChem (CID 132513518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).