11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione

C107H108N24O19 — CID 157487578

IUPAC11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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)CCCOCCNc1cc(ccn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cc(ccn1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1ccnc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cncc(c1)C(=O)N2
InChIInChI=1S/C22H23N5O3.C22H22N4O4.3C21H21N5O4/c1-27-14-18-21(26-27)19(28)6-3-10-30-11-9-24-20-13-16(7-8-23-20)15-4-2-5-17(12-15)22(29)25-18;1-26-14-18-21(25-26)19(27)6-3-9-29-10-11-30-20-13-16(7-8-23-20)15-4-2-5-17(12-15)22(28)24-18;1-26-13-17-20(25-26)18(27)3-2-8-29-9-10-30-19-12-14(4-7-23-19)16-11-15(5-6-22-16)21(28)24-17;1-26-13-17-20(25-26)18(27)3-2-8-29-9-10-30-19-12-15(5-7-23-19)14-4-6-22-16(11-14)21(28)24-17;1-26-13-17-20(25-26)18(27)3-2-6-29-7-8-30-19-10-14(4-5-23-19)15-9-16(12-22-11-15)21(28)24-17/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,23,24)(H,25,29);2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,24,28);2*4-7,11-13H,2-3,8-10H2,1H3,(H,24,28);4-5,9-13H,2-3,6-8H2,1H3,(H,24,28)
InChIKeyBWWWTLKERZLLSD-UHFFFAOYSA-N
MW2034.19 g/mol
LogP13.75
Rot. Bonds

About 11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-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-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (PubChem CID 157487578) has the molecular formula C107H108N24O19 and a molecular weight of 2034.19 g/mol. Its IUPAC name is 11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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 Name11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
PubChem CID157487578
Molecular FormulaC107H108N24O19
Molecular Weight2034.19 g/mol
Exact Mass2032.82
IUPAC Name11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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)CCCOCCNc1cc(ccn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cc(ccn1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1ccnc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cncc(c1)C(=O)N2
InChIInChI=1S/C22H23N5O3.C22H22N4O4.3C21H21N5O4/c1-27-14-18-21(26-27)19(28)6-3-10-30-11-9-24-20-13-16(7-8-23-20)15-4-2-5-17(12-15)22(29)25-18;1-26-14-18-21(25-26)19(27)6-3-9-29-10-11-30-20-13-16(7-8-23-20)15-4-2-5-17(12-15)22(28)24-18;1-26-13-17-20(25-26)18(27)3-2-8-29-9-10-30-19-12-14(4-7-23-19)16-11-15(5-6-22-16)21(28)24-17;1-26-13-17-20(25-26)18(27)3-2-8-29-9-10-30-19-12-15(5-7-23-19)14-4-6-22-16(11-14)21(28)24-17;1-26-13-17-20(25-26)18(27)3-2-6-29-7-8-30-19-10-14(4-5-23-19)15-9-16(12-22-11-15)21(28)24-17/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,23,24)(H,25,29);2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,24,28);2*4-7,11-13H,2-3,8-10H2,1H3,(H,24,28);4-5,9-13H,2-3,6-8H2,1H3,(H,24,28)
InChIKeyBWWWTLKERZLLSD-UHFFFAOYSA-N
XLogP13.75
TPSA518.17 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002034.19
LogP ≤ 513.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Analyze 11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione with MolForge

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Related Compounds

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CID 157760788

Frequently Asked Questions

What is the IUPAC name of 11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (CID 157487578) is 11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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)CCCOCCNc1cc(ccn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cc(ccn1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1ccnc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cncc(c1)C(=O)N2.
What is the InChIKey of 11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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 BWWWTLKERZLLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3.C22H22N4O4.3C21H21N5O4/c1-27-14-18-21(26-27)19(28)6-3-10-30-11-9-24-20-13-16(7-8-23-20)15-4-2-5-17(12-15)22(29)25-18;1-26-14-18-21(25-26)19(27)6-3-9-29-10-11-30-20-13-16(7-8-23-20)15-4-2-5-17(12-15)22(28)24-18;1-26-13-17-20(25-26)18(27)3-2-8-29-9-10-30-19-12-14(4-7-23-19)16-11-15(5-6-22-16)21(28)24-17;1-26-13-17-20(25-26)18(27)3-2-8-29-9-10-30-19-12-15(5-7-23-19)14-4-6-22-16(11-14)21(28)24-17;1-26-13-17-20(25-26)18(27)3-2-6-29-7-8-30-19-10-14(4-5-23-19)15-9-16(12-22-11-15)21(28)24-17/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,23,24)(H,25,29);2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,24,28);2*4-7,11-13H,2-3,8-10H2,1H3,(H,24,28);4-5,9-13H,2-3,6-8H2,1H3,(H,24,28).
What are the key properties of 11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-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-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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 2034.19 g/mol, XLogP of 13.75, 0 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-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-18,21-dioxa-5,8,11,12,23-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-18,21-dioxa-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-8,11,12,21,23-pentazatetracyclo[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 157487578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).