8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane

C41H53N3O6 — CID 123569148

IUPAC8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane
SMILESCC.CC.CC.CC.COc1cccc2c1NC(=O)c1cccc(C)c1CC(=O)c1cccc(C)c1NC(=O)c1cccc(OC)c1NC2=O
InChIInChI=1S/C33H29N3O6.4C2H6/c1-18-9-5-11-20-24(18)17-25(37)21-12-6-10-19(2)28(21)34-32(39)22-13-7-16-27(42-4)30(22)36-33(40)23-14-8-15-26(41-3)29(23)35-31(20)38;4*1-2/h5-16H,17H2,1-4H3,(H,34,39)(H,35,38)(H,36,40);4*1-2H3
InChIKeyGKLMFUSORMLSIU-UHFFFAOYSA-N
MW683.89 g/mol
LogP9.92
Rot. Bonds2

About 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane

8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane (PubChem CID 123569148) has the molecular formula C41H53N3O6 and a molecular weight of 683.89 g/mol. Its IUPAC name is 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane.

Molecular Properties

Compound Name8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane
PubChem CID123569148
Molecular FormulaC41H53N3O6
Molecular Weight683.89 g/mol
Exact Mass683.39
IUPAC Name8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane
SMILESCC.CC.CC.CC.COc1cccc2c1NC(=O)c1cccc(C)c1CC(=O)c1cccc(C)c1NC(=O)c1cccc(OC)c1NC2=O
InChIInChI=1S/C33H29N3O6.4C2H6/c1-18-9-5-11-20-24(18)17-25(37)21-12-6-10-19(2)28(21)34-32(39)22-13-7-16-27(42-4)30(22)36-33(40)23-14-8-15-26(41-3)29(23)35-31(20)38;4*1-2/h5-16H,17H2,1-4H3,(H,34,39)(H,35,38)(H,36,40);4*1-2H3
InChIKeyGKLMFUSORMLSIU-UHFFFAOYSA-N
XLogP9.92
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane?
The IUPAC name of 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane (CID 123569148) is 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane.
What is the SMILES notation for 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane?
The canonical SMILES for 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane is CC.CC.CC.CC.COc1cccc2c1NC(=O)c1cccc(C)c1CC(=O)c1cccc(C)c1NC(=O)c1cccc(OC)c1NC2=O.
What is the InChIKey of 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane?
The InChIKey is GKLMFUSORMLSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6.4C2H6/c1-18-9-5-11-20-24(18)17-25(37)21-12-6-10-19(2)28(21)34-32(39)22-13-7-16-27(42-4)30(22)36-33(40)23-14-8-15-26(41-3)29(23)35-31(20)38;4*1-2/h5-16H,17H2,1-4H3,(H,34,39)(H,35,38)(H,36,40);4*1-2H3.
What are the key properties of 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane?
8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane has a molecular weight of 683.89 g/mol, XLogP of 9.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-dimethoxy-24,32-dimethyl-2,10,18-triazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4(9),5,7,12(17),13,15,20,22,24,28,30-dodecaene-3,11,19,27-tetrone;ethane is sourced from PubChem (CID 123569148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).