20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

C25H22N8O8 — CID 25147757

IUPAC20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione
SMILESCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc(n2)CNC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C25H22N8O8/c1-10(2)18-21(36)26-4-17-28-13(6-37-17)22-30-15(8-39-22)24-32-16(9-41-24)25-31-14(7-40-25)23-29-12(5-38-23)20(35)27-11(3)19(34)33-18/h5-11,18H,4H2,1-3H3,(H,26,36)(H,27,35)(H,33,34)
InChIKeySKQYCPLIEDBENZ-UHFFFAOYSA-N
MW562.50 g/mol
LogP2.18
Rot. Bonds1

About 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione (PubChem CID 25147757) has the molecular formula C25H22N8O8 and a molecular weight of 562.50 g/mol. Its IUPAC name is 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione.

Molecular Properties

Compound Name20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione
PubChem CID25147757
Molecular FormulaC25H22N8O8
Molecular Weight562.50 g/mol
Exact Mass562.16
IUPAC Name20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione
SMILESCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc(n2)CNC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C25H22N8O8/c1-10(2)18-21(36)26-4-17-28-13(6-37-17)22-30-15(8-39-22)24-32-16(9-41-24)25-31-14(7-40-25)23-29-12(5-38-23)20(35)27-11(3)19(34)33-18/h5-11,18H,4H2,1-3H3,(H,26,36)(H,27,35)(H,33,34)
InChIKeySKQYCPLIEDBENZ-UHFFFAOYSA-N
XLogP2.18
TPSA217.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione?
The IUPAC name of 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione (CID 25147757) is 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione.
What is the SMILES notation for 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione?
The canonical SMILES for 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione is CC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc(n2)CNC(=O)C(C(C)C)NC1=O.
What is the InChIKey of 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione?
The InChIKey is SKQYCPLIEDBENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O8/c1-10(2)18-21(36)26-4-17-28-13(6-37-17)22-30-15(8-39-22)24-32-16(9-41-24)25-31-14(7-40-25)23-29-12(5-38-23)20(35)27-11(3)19(34)33-18/h5-11,18H,4H2,1-3H3,(H,26,36)(H,27,35)(H,33,34).
What are the key properties of 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione?
20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione has a molecular weight of 562.50 g/mol, XLogP of 2.18, 1 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione is sourced from PubChem (CID 25147757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).