17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C30H36N6O5S — CID 153076252

About 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 153076252) has the molecular formula C30H36N6O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

• Compound Name: 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
• PubChem CID: 153076252
• Molecular Formula: C30H36N6O5S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.25
• IUPAC Name: 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
• SMILES: O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCN(C(=O)C2CCOCC2)CCCc2cc(ccn2)-c2nc1cs2
• InChI: InChI=1S/C30H36N6O5S/c37-26-4-2-12-35(30(39)20-6-13-40-14-7-20)11-1-3-22-17-21(5-10-31-22)29-33-25(19-42-29)28(38)32-24-18-36(34-27(24)26)23-8-15-41-16-9-23/h5,10,17-20,23H,1-4,6-9,11-16H2,(H,32,38)
• InChIKey: VMJCOJKQWHQSPW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

The IUPAC name of 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 153076252) is 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

What is the SMILES notation for 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

The canonical SMILES for 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCN(C(=O)C2CCOCC2)CCCc2cc(ccn2)-c2nc1cs2.

What is the InChIKey of 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

The InChIKey is VMJCOJKQWHQSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5S/c37-26-4-2-12-35(30(39)20-6-13-40-14-7-20)11-1-3-22-17-21(5-10-31-22)29-33-25(19-42-29)28(38)32-24-18-36(34-27(24)26)23-8-15-41-16-9-23/h5,10,17-20,23H,1-4,6-9,11-16H2,(H,32,38).

What are the key properties of 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 592.72 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 153076252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).