tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate

C27H33N7O6S — CID 118641198

About tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate

tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate (PubChem CID 118641198) has the molecular formula C27H33N7O6S and a molecular weight of 583.67 g/mol. Its IUPAC name is tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate
• PubChem CID: 118641198
• Molecular Formula: C27H33N7O6S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.22
• IUPAC Name: tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)OCC1
• InChI: InChI=1S/C27H33N7O6S/c1-27(2,3)40-26(37)33-9-8-29-24(36)22-19(15-34(32-22)18-5-11-38-12-6-18)30-23(35)20-16-41-25(31-20)17-4-7-28-21(14-17)39-13-10-33/h4,7,14-16,18H,5-6,8-13H2,1-3H3,(H,29,36)(H,30,35)
• InChIKey: IHQSJBZNGIGQND-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 149.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate?

The IUPAC name of tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate (CID 118641198) is tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate.

What is the SMILES notation for tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate?

The canonical SMILES for tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate is CC(C)(C)OC(=O)N1CCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)OCC1.

What is the InChIKey of tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate?

The InChIKey is IHQSJBZNGIGQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O6S/c1-27(2,3)40-26(37)33-9-8-29-24(36)22-19(15-34(32-22)18-5-11-38-12-6-18)30-23(35)20-16-41-25(31-20)17-4-7-28-21(14-17)39-13-10-33/h4,7,14-16,18H,5-6,8-13H2,1-3H3,(H,29,36)(H,30,35).

What are the key properties of tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate?

tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate has a molecular weight of 583.67 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate is sourced from PubChem (CID 118641198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).