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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)OCC1
InChIInChI=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)
InChIKeyIHQSJBZNGIGQND-UHFFFAOYSA-N
MW583.67 g/mol
LogP3.36
Rot. Bonds1

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 NameTert-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 CID118641198
Molecular FormulaC27H33N7O6S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)OCC1
InChIInChI=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)
InChIKeyIHQSJBZNGIGQND-UHFFFAOYSA-N
XLogP3.36
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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).

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