18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one

C42H62N4O12 — CID 23658911

IUPAC18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one
SMILESCOC12COCCOCCOCCOCCN(CCN3CCOCCOCCOCCOCC4(OC)c5ccccc5C(=O)N4CC3)CCN1C(=O)c1ccccc12
InChIInChI=1S/C42H62N4O12/c1-49-41-33-57-31-29-55-27-25-53-23-21-51-19-17-43(13-15-45(41)39(47)35-7-3-5-9-37(35)41)11-12-44-14-16-46-40(48)36-8-4-6-10-38(36)42(46,50-2)34-58-32-30-56-28-26-54-24-22-52-20-18-44/h3-10H,11-34H2,1-2H3
InChIKeyXDHISOOZGJDQGV-UHFFFAOYSA-N
MW814.97 g/mol
LogP1.66
Rot. Bonds5

About 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one

18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one (PubChem CID 23658911) has the molecular formula C42H62N4O12 and a molecular weight of 814.97 g/mol. Its IUPAC name is 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one.

Molecular Properties

Compound Name18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one
PubChem CID23658911
Molecular FormulaC42H62N4O12
Molecular Weight814.97 g/mol
Exact Mass814.44
IUPAC Name18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one
SMILESCOC12COCCOCCOCCOCCN(CCN3CCOCCOCCOCCOCC4(OC)c5ccccc5C(=O)N4CC3)CCN1C(=O)c1ccccc12
InChIInChI=1S/C42H62N4O12/c1-49-41-33-57-31-29-55-27-25-53-23-21-51-19-17-43(13-15-45(41)39(47)35-7-3-5-9-37(35)41)11-12-44-14-16-46-40(48)36-8-4-6-10-38(36)42(46,50-2)34-58-32-30-56-28-26-54-24-22-52-20-18-44/h3-10H,11-34H2,1-2H3
InChIKeyXDHISOOZGJDQGV-UHFFFAOYSA-N
XLogP1.66
TPSA139.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.97
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one?
The IUPAC name of 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one (CID 23658911) is 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one.
What is the SMILES notation for 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one?
The canonical SMILES for 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one is COC12COCCOCCOCCOCCN(CCN3CCOCCOCCOCCOCC4(OC)c5ccccc5C(=O)N4CC3)CCN1C(=O)c1ccccc12.
What is the InChIKey of 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one?
The InChIKey is XDHISOOZGJDQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N4O12/c1-49-41-33-57-31-29-55-27-25-53-23-21-51-19-17-43(13-15-45(41)39(47)35-7-3-5-9-37(35)41)11-12-44-14-16-46-40(48)36-8-4-6-10-38(36)42(46,50-2)34-58-32-30-56-28-26-54-24-22-52-20-18-44/h3-10H,11-34H2,1-2H3.
What are the key properties of 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one?
18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one has a molecular weight of 814.97 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one is sourced from PubChem (CID 23658911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).