12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione

C88H95N27O20 — CID 158897599

About 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione

12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione (PubChem CID 158897599) has the molecular formula C88H95N27O20 and a molecular weight of 1850.90 g/mol. Its IUPAC name is 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione.

Molecular Properties

• Compound Name: 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
• PubChem CID: 158897599
• Molecular Formula: C88H95N27O20
• Molecular Weight: 1850.90 g/mol
• Exact Mass: 1849.72
• IUPAC Name: 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
• SMILES: CC(C)(C)n1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCC(O)COc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCC(O)COc2ccc(=O)n(n2)Cc2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOc2ccc(=O)n(n2)Cc2cccc1n2
• InChI: InChI=1S/C23H25N7O6.C23H25N7O5.C22H25N7O4.C20H20N6O5/c31-16-10-24-23(34)21-18(12-29(28-21)15-6-8-35-9-7-15)26-22(33)17-3-1-2-14(25-17)11-30-20(32)5-4-19(27-30)36-13-16;31-20-6-5-19-27-30(20)13-15-3-1-4-17(25-15)22(32)26-18-14-29(16-7-11-34-12-8-16)28-21(18)23(33)24-9-2-10-35-19;1-22(2,3)29-13-16-19(27-29)21(32)23-10-5-11-33-17-8-9-18(30)28(26-17)12-14-6-4-7-15(24-14)20(31)25-16;1-25-10-15-18(24-25)20(30)21-8-14(27)11-31-16-5-6-17(28)26(23-16)9-12-3-2-4-13(7-12)19(29)22-15/h1-5,12,15-16,31H,6-11,13H2,(H,24,34)(H,26,33);1,3-6,14,16H,2,7-13H2,(H,24,33)(H,26,32);4,6-9,13H,5,10-12H2,1-3H3,(H,23,32)(H,25,31);2-7,10,14,27H,8-9,11H2,1H3,(H,21,30)(H,22,29)
• InChIKey: JFAJFKQTMLDQME-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 578.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 2
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.90
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?

The IUPAC name of 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione (CID 158897599) is 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione.

What is the SMILES notation for 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?

The canonical SMILES for 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione is CC(C)(C)n1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCC(O)COc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCC(O)COc2ccc(=O)n(n2)Cc2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOc2ccc(=O)n(n2)Cc2cccc1n2.

What is the InChIKey of 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?

The InChIKey is JFAJFKQTMLDQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O6.C23H25N7O5.C22H25N7O4.C20H20N6O5/c31-16-10-24-23(34)21-18(12-29(28-21)15-6-8-35-9-7-15)26-22(33)17-3-1-2-14(25-17)11-30-20(32)5-4-19(27-30)36-13-16;31-20-6-5-19-27-30(20)13-15-3-1-4-17(25-15)22(32)26-18-14-29(16-7-11-34-12-8-16)28-21(18)23(33)24-9-2-10-35-19;1-22(2,3)29-13-16-19(27-29)21(32)23-10-5-11-33-17-8-9-18(30)28(26-17)12-14-6-4-7-15(24-14)20(31)25-16;1-25-10-15-18(24-25)20(30)21-8-14(27)11-31-16-5-6-17(28)26(23-16)9-12-3-2-4-13(7-12)19(29)22-15/h1-5,12,15-16,31H,6-11,13H2,(H,24,34)(H,26,33);1,3-6,14,16H,2,7-13H2,(H,24,33)(H,26,32);4,6-9,13H,5,10-12H2,1-3H3,(H,23,32)(H,25,31);2-7,10,14,27H,8-9,11H2,1H3,(H,21,30)(H,22,29).

What are the key properties of 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?

12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione has a molecular weight of 1850.90 g/mol, XLogP of 2.13, 2 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione is sourced from PubChem (CID 158897599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).