[4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate

C39H45N3O8S2 — CID 162791721

About [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate

[4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate (PubChem CID 162791721) has the molecular formula C39H45N3O8S2 and a molecular weight of 747.94 g/mol. Its IUPAC name is [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate
• PubChem CID: 162791721
• Molecular Formula: C39H45N3O8S2
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.26
• IUPAC Name: [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1(C)CC=C2CSSCC3CCN3C(=O)Cc3cnc(N)cc3C2C12Cc1cc3cc(CC(CO)CCO)c(=O)oc3cc1O2
• InChI: InChI=1S/C39H45N3O8S2/c1-4-22(2)36(46)50-38(3)8-5-24-20-51-52-21-29-6-9-42(29)34(45)14-28-18-41-33(40)15-30(28)35(24)39(38)17-27-13-25-12-26(11-23(19-44)7-10-43)37(47)48-31(25)16-32(27)49-39/h4-5,12-13,15-16,18,23,29,35,43-44H,6-11,14,17,19-21H2,1-3H3,(H2,40,41)
• InChIKey: AUYIDYILIDGIFE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 165.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate?

The IUPAC name of [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate (CID 162791721) is [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate.

What is the SMILES notation for [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate?

The canonical SMILES for [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1(C)CC=C2CSSCC3CCN3C(=O)Cc3cnc(N)cc3C2C12Cc1cc3cc(CC(CO)CCO)c(=O)oc3cc1O2.

What is the InChIKey of [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate?

The InChIKey is AUYIDYILIDGIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O8S2/c1-4-22(2)36(46)50-38(3)8-5-24-20-51-52-21-29-6-9-42(29)34(45)14-28-18-41-33(40)15-30(28)35(24)39(38)17-27-13-25-12-26(11-23(19-44)7-10-43)37(47)48-31(25)16-32(27)49-39/h4-5,12-13,15-16,18,23,29,35,43-44H,6-11,14,17,19-21H2,1-3H3,(H2,40,41).

What are the key properties of [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate?

[4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate has a molecular weight of 747.94 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-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] 2-methylbut-2-enoate is sourced from PubChem (CID 162791721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).