12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione

C38H50N4O6 — CID 15495100

IUPAC12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione
SMILESCC(C)(C)c1cc2cc(c1)C(=O)Nc1cccc(c1)CN1CCOCCOCCN(CCOCCOCC1)Cc1cccc(c1)NC2=O
InChIInChI=1S/C38H50N4O6/c1-38(2,3)33-25-31-24-32(26-33)37(44)40-35-9-5-7-30(23-35)28-42-12-16-47-20-18-45-14-10-41(11-15-46-19-21-48-17-13-42)27-29-6-4-8-34(22-29)39-36(31)43/h4-9,22-26H,10-21,27-28H2,1-3H3,(H,39,43)(H,40,44)
InChIKeyJFIYWTMVGQJOPR-UHFFFAOYSA-N
MW658.84 g/mol
LogP5.19
Rot. Bonds

About 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione

12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione (PubChem CID 15495100) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione.

Molecular Properties

Compound Name12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione
PubChem CID15495100
Molecular FormulaC38H50N4O6
Molecular Weight658.84 g/mol
Exact Mass658.37
IUPAC Name12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione
SMILESCC(C)(C)c1cc2cc(c1)C(=O)Nc1cccc(c1)CN1CCOCCOCCN(CCOCCOCC1)Cc1cccc(c1)NC2=O
InChIInChI=1S/C38H50N4O6/c1-38(2,3)33-25-31-24-32(26-33)37(44)40-35-9-5-7-30(23-35)28-42-12-16-47-20-18-45-14-10-41(11-15-46-19-21-48-17-13-42)27-29-6-4-8-34(22-29)39-36(31)43/h4-9,22-26H,10-21,27-28H2,1-3H3,(H,39,43)(H,40,44)
InChIKeyJFIYWTMVGQJOPR-UHFFFAOYSA-N
XLogP5.19
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione?
The IUPAC name of 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione (CID 15495100) is 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione.
What is the SMILES notation for 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione?
The canonical SMILES for 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione is CC(C)(C)c1cc2cc(c1)C(=O)Nc1cccc(c1)CN1CCOCCOCCN(CCOCCOCC1)Cc1cccc(c1)NC2=O.
What is the InChIKey of 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione?
The InChIKey is JFIYWTMVGQJOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O6/c1-38(2,3)33-25-31-24-32(26-33)37(44)40-35-9-5-7-30(23-35)28-42-12-16-47-20-18-45-14-10-41(11-15-46-19-21-48-17-13-42)27-29-6-4-8-34(22-29)39-36(31)43/h4-9,22-26H,10-21,27-28H2,1-3H3,(H,39,43)(H,40,44).
What are the key properties of 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione?
12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione has a molecular weight of 658.84 g/mol, XLogP of 5.19, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione is sourced from PubChem (CID 15495100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).