[(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate

C38H40N4O6S2 — CID 162804730

About [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate

[(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate (PubChem CID 162804730) has the molecular formula C38H40N4O6S2 and a molecular weight of 712.89 g/mol. Its IUPAC name is [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 162804730
• Molecular Formula: C38H40N4O6S2
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.24
• IUPAC Name: [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43
• InChI: InChI=1S/C38H40N4O6S2/c1-5-20(2)36(45)48-37(3)11-10-22-19-49-50-30-8-7-27(40-4)26-18-42(35(26)30)32(43)13-24-17-41-31(39)14-25(24)34(22)38(37)16-23-12-21-6-9-33(44)46-28(21)15-29(23)47-38/h5-10,12,14-15,17,26-27,30,34-35,40H,11,13,16,18-19H2,1-4H3,(H2,39,41)/b20-5+/t26-,27+,30-,34+,35-,37-,38-/m1/s1
• InChIKey: BVRWUSZFLOGZJD-KBAKVXRCSA-N
• XLogP: 5.12
• TPSA: 136.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate (CID 162804730) is [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43.

What is the InChIKey of [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate?

The InChIKey is BVRWUSZFLOGZJD-KBAKVXRCSA-N. The full InChI is InChI=1S/C38H40N4O6S2/c1-5-20(2)36(45)48-37(3)11-10-22-19-49-50-30-8-7-27(40-4)26-18-42(35(26)30)32(43)13-24-17-41-31(39)14-25(24)34(22)38(37)16-23-12-21-6-9-33(44)46-28(21)15-29(23)47-38/h5-10,12,14-15,17,26-27,30,34-35,40H,11,13,16,18-19H2,1-4H3,(H2,39,41)/b20-5+/t26-,27+,30-,34+,35-,37-,38-/m1/s1.

What are the key properties of [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate?

[(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate has a molecular weight of 712.89 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162804730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).