[(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate

C36H39N3O6S2 — CID 162793950

About [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate

[(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate (PubChem CID 162793950) has the molecular formula C36H39N3O6S2 and a molecular weight of 673.86 g/mol. Its IUPAC name is [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 162793950
• Molecular Formula: C36H39N3O6S2
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.23
• IUPAC Name: [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2
• InChI: InChI=1S/C36H39N3O6S2/c1-5-20(3)34(42)45-35(4)10-9-23-18-46-47-19-27-21(6-2)17-39(27)31(40)12-25-16-38-30(37)13-26(25)33(23)36(35)15-24-11-22-7-8-32(41)43-28(22)14-29(24)44-36/h5,7-9,11,13-14,16,21,27,33H,6,10,12,15,17-19H2,1-4H3,(H2,37,38)/b20-5+/t21-,27+,33-,35+,36+/m0/s1
• InChIKey: BUHBBWIQTCVKFX-ISWOOLMASA-N
• XLogP: 6.00
• TPSA: 124.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate (CID 162793950) is [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2.

What is the InChIKey of [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?

The InChIKey is BUHBBWIQTCVKFX-ISWOOLMASA-N. The full InChI is InChI=1S/C36H39N3O6S2/c1-5-20(3)34(42)45-35(4)10-9-23-18-46-47-19-27-21(6-2)17-39(27)31(40)12-25-16-38-30(37)13-26(25)33(23)36(35)15-24-11-22-7-8-32(41)43-28(22)14-29(24)44-36/h5,7-9,11,13-14,16,21,27,33H,6,10,12,15,17-19H2,1-4H3,(H2,37,38)/b20-5+/t21-,27+,33-,35+,36+/m0/s1.

What are the key properties of [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?

[(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate has a molecular weight of 673.86 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162793950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).