16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C69H81N21O12S3 — CID 157370042

About 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 157370042) has the molecular formula C69H81N21O12S3 and a molecular weight of 1492.74 g/mol. Its IUPAC name is 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

• Compound Name: 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
• PubChem CID: 157370042
• Molecular Formula: C69H81N21O12S3
• Molecular Weight: 1492.74 g/mol
• Exact Mass: 1491.55
• IUPAC Name: 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
• SMILES: O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2cc(cn2)-c2cccc1n2
• InChI: InChI=1S/C23H27N7O5S.C23H27N7O4S.C23H27N7O3S/c31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-36(33,34)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-35-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-35(33)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-34-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-34-12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-33-10-6-17/h1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31)
• InChIKey: BJQPHHWJWUIJBJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 399.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 3
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1492.74
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?

The IUPAC name of 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 157370042) is 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

What is the SMILES notation for 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?

The canonical SMILES for 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2cc(cn2)-c2cccc1n2.

What is the InChIKey of 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?

The InChIKey is BJQPHHWJWUIJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S.C23H27N7O4S.C23H27N7O3S/c31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-36(33,34)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-35-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-35(33)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-34-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-34-12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-33-10-6-17/h1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31).

What are the key properties of 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?

16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 1492.74 g/mol, XLogP of 5.53, 3 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 157370042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).