11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
C108H113N27O15 — CID 160587521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
SMILESCn1cc2c(n1)C(=O)CCCOCCCc1cc(ccn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCCc1cc(ccn1)-c1cncc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1cc(ccn1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1ccnc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1cncc(c1)C(=O)N2
InChIInChI=1S/C23H24N4O3.C22H23N5O3.3C21H22N6O3/c1-27-15-20-22(26-27)21(28)8-4-12-30-11-3-7-19-14-17(9-10-24-19)16-5-2-6-18(13-16)23(29)25-20;1-27-14-19-21(26-27)20(28)5-3-9-30-8-2-4-18-11-15(6-7-24-18)16-10-17(13-23-12-16)22(29)25-19;1-27-13-17-20(26-27)18(28)3-2-9-30-10-8-24-19-12-14(4-7-23-19)16-11-15(5-6-22-16)21(29)25-17;1-27-13-17-20(26-27)18(28)3-2-9-30-10-8-24-19-12-15(5-7-23-19)14-4-6-22-16(11-14)21(29)25-17;1-27-13-17-20(26-27)18(28)3-2-7-30-8-6-24-19-10-14(4-5-23-19)15-9-16(12-22-11-15)21(29)25-17/h2,5-6,9-10,13-15H,3-4,7-8,11-12H2,1H3,(H,25,29);6-7,10-14H,2-5,8-9H2,1H3,(H,25,29);2*4-7,11-13H,2-3,8-10H2,1H3,(H,23,24)(H,25,29);4-5,9-13H,2-3,6-8H2,1H3,(H,23,24)(H,25,29)
InChIKeyRCOWTNDBXXBQGI-UHFFFAOYSA-N
MW2029.27 g/mol
LogP14.32
Rot. Bonds
About 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (PubChem CID 160587521) has the molecular formula C108H113N27O15 and a molecular weight of 2029.27 g/mol. Its IUPAC name is 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione.
Molecular Properties
| Compound Name | 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione |
|---|---|
| PubChem CID | 160587521 |
| Molecular Formula | C108H113N27O15 |
| Molecular Weight | 2029.27 g/mol |
| Exact Mass | 2027.89 |
| IUPAC Name | 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione |
| SMILES | Cn1cc2c(n1)C(=O)CCCOCCCc1cc(ccn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCCc1cc(ccn1)-c1cncc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1cc(ccn1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1ccnc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1cncc(c1)C(=O)N2 |
| InChI | InChI=1S/C23H24N4O3.C22H23N5O3.3C21H22N6O3/c1-27-15-20-22(26-27)21(28)8-4-12-30-11-3-7-19-14-17(9-10-24-19)16-5-2-6-18(13-16)23(29)25-20;1-27-14-19-21(26-27)20(28)5-3-9-30-8-2-4-18-11-15(6-7-24-18)16-10-17(13-23-12-16)22(29)25-19;1-27-13-17-20(26-27)18(28)3-2-9-30-10-8-24-19-12-14(4-7-23-19)16-11-15(5-6-22-16)21(29)25-17;1-27-13-17-20(26-27)18(28)3-2-9-30-10-8-24-19-12-15(5-7-23-19)14-4-6-22-16(11-14)21(29)25-17;1-27-13-17-20(26-27)18(28)3-2-7-30-8-6-24-19-10-14(4-5-23-19)15-9-16(12-22-11-15)21(29)25-17/h2,5-6,9-10,13-15H,3-4,7-8,11-12H2,1H3,(H,25,29);6-7,10-14H,2-5,8-9H2,1H3,(H,25,29);2*4-7,11-13H,2-3,8-10H2,1H3,(H,23,24)(H,25,29);4-5,9-13H,2-3,6-8H2,1H3,(H,23,24)(H,25,29) |
| InChIKey | RCOWTNDBXXBQGI-UHFFFAOYSA-N |
| XLogP | 14.32 |
| TPSA | 518.20 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2029.27 |
| LogP ≤ 5 | 14.32 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 37 |
Frequently Asked Questions
What is the IUPAC name of 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The IUPAC name of 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (CID 160587521) is 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione.
What is the SMILES notation for 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The canonical SMILES for 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione is Cn1cc2c(n1)C(=O)CCCOCCCc1cc(ccn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCCc1cc(ccn1)-c1cncc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1cc(ccn1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1ccnc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1cncc(c1)C(=O)N2.
What is the InChIKey of 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The InChIKey is RCOWTNDBXXBQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C22H23N5O3.3C21H22N6O3/c1-27-15-20-22(26-27)21(28)8-4-12-30-11-3-7-19-14-17(9-10-24-19)16-5-2-6-18(13-16)23(29)25-20;1-27-14-19-21(26-27)20(28)5-3-9-30-8-2-4-18-11-15(6-7-24-18)16-10-17(13-23-12-16)22(29)25-19;1-27-13-17-20(26-27)18(28)3-2-9-30-10-8-24-19-12-14(4-7-23-19)16-11-15(5-6-22-16)21(29)25-17;1-27-13-17-20(26-27)18(28)3-2-9-30-10-8-24-19-12-15(5-7-23-19)14-4-6-22-16(11-14)21(29)25-17;1-27-13-17-20(26-27)18(28)3-2-7-30-8-6-24-19-10-14(4-5-23-19)15-9-16(12-22-11-15)21(29)25-17/h2,5-6,9-10,13-15H,3-4,7-8,11-12H2,1H3,(H,25,29);6-7,10-14H,2-5,8-9H2,1H3,(H,25,29);2*4-7,11-13H,2-3,8-10H2,1H3,(H,23,24)(H,25,29);4-5,9-13H,2-3,6-8H2,1H3,(H,23,24)(H,25,29).
What are the key properties of 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione has a molecular weight of 2029.27 g/mol, XLogP of 14.32, 0 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-18-oxa-3,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-5,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione is sourced from PubChem (CID 160587521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160587521 — identifiers, structure, computed properties (public domain)
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