10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione

C96H98N26O20S3 — CID 161145122

About 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione

10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione (PubChem CID 161145122) has the molecular formula C96H98N26O20S3 and a molecular weight of 2032.20 g/mol. Its IUPAC name is 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

• Compound Name: 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione
• PubChem CID: 161145122
• Molecular Formula: C96H98N26O20S3
• Molecular Weight: 2032.20 g/mol
• Exact Mass: 2030.66
• IUPAC Name: 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione
• SMILES: Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1ccc(s1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1csc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-n1cc(cn1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-n1cc(nn1)C(=O)N2
• InChI: InChI=1S/2C20H20N4O4S.C19H20N6O4.C19H19N5O4S.C18H19N7O4/c1-24-12-14-19(23-24)15(25)3-2-8-27-9-10-28-18-11-13(6-7-21-18)16-4-5-17(29-16)20(26)22-14;1-24-11-15-19(23-24)16(25)3-2-6-27-7-8-28-18-10-13(4-5-21-18)17-9-14(12-29-17)20(26)22-15;1-24-12-15-18(23-24)16(26)3-2-6-28-7-8-29-17-9-14(4-5-20-17)25-11-13(10-21-25)19(27)22-15;1-24-10-13-17(23-24)15(25)3-2-6-27-7-8-28-16-9-12(4-5-20-16)14-11-29-19(22-14)18(26)21-13;1-24-10-13-17(22-24)15(26)3-2-6-28-7-8-29-16-9-12(4-5-19-16)25-11-14(21-23-25)18(27)20-13/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,26);4-5,9-12H,2-3,6-8H2,1H3,(H,22,26);4-5,9-12H,2-3,6-8H2,1H3,(H,22,27);4-5,9-11H,2-3,6-8H2,1H3,(H,21,26);4-5,9-11H,2-3,6-8H2,1H3,(H,20,27)
• InChIKey: UNYDSHOOKXPJIQ-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 538.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.20
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione?

The IUPAC name of 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione (CID 161145122) is 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione.

What is the SMILES notation for 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione?

The canonical SMILES for 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione is Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1cc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1ccc(s1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1csc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-n1cc(cn1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-n1cc(nn1)C(=O)N2.

What is the InChIKey of 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione?

The InChIKey is UNYDSHOOKXPJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N4O4S.C19H20N6O4.C19H19N5O4S.C18H19N7O4/c1-24-12-14-19(23-24)15(25)3-2-8-27-9-10-28-18-11-13(6-7-21-18)16-4-5-17(29-16)20(26)22-14;1-24-11-15-19(23-24)16(25)3-2-6-27-7-8-28-18-10-13(4-5-21-18)17-9-14(12-29-17)20(26)22-15;1-24-12-15-18(23-24)16(26)3-2-6-28-7-8-29-17-9-14(4-5-20-17)25-11-13(10-21-25)19(27)22-15;1-24-10-13-17(23-24)15(25)3-2-6-27-7-8-28-16-9-12(4-5-20-16)14-11-29-19(22-14)18(26)21-13;1-24-10-13-17(22-24)15(26)3-2-6-28-7-8-29-16-9-12(4-5-19-16)25-11-14(21-23-25)18(27)20-13/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,26);4-5,9-12H,2-3,6-8H2,1H3,(H,22,26);4-5,9-12H,2-3,6-8H2,1H3,(H,22,27);4-5,9-11H,2-3,6-8H2,1H3,(H,21,26);4-5,9-11H,2-3,6-8H2,1H3,(H,20,27).

What are the key properties of 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione?

10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 2032.20 g/mol, XLogP of 11.54, 0 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methyl-17,20-dioxa-2,3,4,7,10,11,22-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-2,3,7,10,11,22-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),3,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-3-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17,20-dioxa-26-thia-7,10,11,22-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 161145122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).