27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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 86269054

About 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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

27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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 86269054) has the molecular formula C32H38N4O6S and a molecular weight of 620.83 g/mol. Its IUPAC name is 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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: 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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: 86269054
• Molecular Formula: C32H38N4O6S
• Molecular Weight: 620.83 g/mol
• Exact Mass: 620.34
• IUPAC Name: 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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]C([2H])([2H])N1CCOCCN(C([2H])([2H])[2H])S(=O)(=O)NC(=O)c2ccc3c(C4CC([2H])([2H])C([2H])([2H])C([2H])([2H])C4)c4n(c3c2)C([2H])([2H])C(=Cc2cc(OC)ccc2-4)C1=O
• 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)/i1D3,2D3,4D2,5D2,6D2,20D2
• InChIKey: UOBYJVFBFSLCTQ-RTQOCEKVSA-N
• XLogP: 4.16
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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 86269054) is 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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]C([2H])([2H])N1CCOCCN(C([2H])([2H])[2H])S(=O)(=O)NC(=O)c2ccc3c(C4CC([2H])([2H])C([2H])([2H])C([2H])([2H])C4)c4n(c3c2)C([2H])([2H])C(=Cc2cc(OC)ccc2-4)C1=O.

What is the InChIKey of 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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-RTQOCEKVSA-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)/i1D3,2D3,4D2,5D2,6D2,20D2.

What are the key properties of 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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?

27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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 620.83 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-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 86269054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).