[7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate

C43H54N4O8S2 — CID 163161873

About [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate

[7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate (PubChem CID 163161873) has the molecular formula C43H54N4O8S2 and a molecular weight of 819.06 g/mol. Its IUPAC name is [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate
• PubChem CID: 163161873
• Molecular Formula: C43H54N4O8S2
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.34
• IUPAC Name: [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1(C)CC=C2CSSC3CCC(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5cc(CC(CO)CCO)c(=O)oc5cc1O2)C34
• InChI: InChI=1S/C43H54N4O8S2/c1-5-23(2)40(51)55-42(3)10-8-25-22-56-57-35-7-6-32(45-4)31-20-47(39(31)35)37(50)15-29-19-46-36(44)16-30(29)38(25)43(42)18-28-14-26-13-27(12-24(21-49)9-11-48)41(52)53-33(26)17-34(28)54-43/h5,8,13-14,16-17,24,31-32,35,38-39,45-46,48-49H,6-7,9-12,15,18-22,44H2,1-4H3
• InChIKey: RHHSTCHLZXKFBK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 176.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate?

The IUPAC name of [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate (CID 163161873) is [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate?

The canonical SMILES for [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1(C)CC=C2CSSC3CCC(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5cc(CC(CO)CCO)c(=O)oc5cc1O2)C34.

What is the InChIKey of [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate?

The InChIKey is RHHSTCHLZXKFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O8S2/c1-5-23(2)40(51)55-42(3)10-8-25-22-56-57-35-7-6-32(45-4)31-20-47(39(31)35)37(50)15-29-19-46-36(44)16-30(29)38(25)43(42)18-28-14-26-13-27(12-24(21-49)9-11-48)41(52)53-33(26)17-34(28)54-43/h5,8,13-14,16-17,24,31-32,35,38-39,45-46,48-49H,6-7,9-12,15,18-22,44H2,1-4H3.

What are the key properties of [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate?

[7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate has a molecular weight of 819.06 g/mol, XLogP of 4.28, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163161873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).