28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

C32H38N4O6S — CID 86268858

About 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (PubChem CID 86268858) has the molecular formula C32H38N4O6S and a molecular weight of 617.81 g/mol. Its IUPAC name is 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.

Molecular Properties

• Compound Name: 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
• PubChem CID: 86268858
• Molecular Formula: C32H38N4O6S
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.32
• IUPAC Name: 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
• SMILES: [2H]C1([2H])CCC(c2c3n4c5cc(ccc25)C(=O)NS(=O)(=O)N(C([2H])([2H])[2H])CCOCCN(C([2H])([2H])[2H])C(=O)C(=Cc2cc(OC([2H])([2H])[2H])ccc2-3)C4)CC1
• InChI: InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)/i1D3,2D3,3D3,4D2
• InChIKey: UOBYJVFBFSLCTQ-BIQBMNTRSA-N
• XLogP: 4.16
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?

The IUPAC name of 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (CID 86268858) is 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.

What is the SMILES notation for 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?

The canonical SMILES for 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is [2H]C1([2H])CCC(c2c3n4c5cc(ccc25)C(=O)NS(=O)(=O)N(C([2H])([2H])[2H])CCOCCN(C([2H])([2H])[2H])C(=O)C(=Cc2cc(OC([2H])([2H])[2H])ccc2-3)C4)CC1.

What is the InChIKey of 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?

The InChIKey is UOBYJVFBFSLCTQ-BIQBMNTRSA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)/i1D3,2D3,3D3,4D2.

What are the key properties of 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?

28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione has a molecular weight of 617.81 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is sourced from PubChem (CID 86268858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).