[7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate

C41H48N4O9S2 — CID 163172667

IUPAC[7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate
SMILESCC=C(CCO)C(=O)OC1(C)C(CO)C=C2CSSC3CC(C=O)C(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5ccc(=O)oc5cc1O2)C34
InChIInChI=1S/C41H48N4O9S2/c1-4-21(7-8-46)39(51)54-40(2)27(19-48)10-26-20-55-56-32-11-25(18-47)37(43-3)29-17-45(38(29)32)34(49)12-24-16-44-33(42)13-28(24)36(26)41(40)15-23-9-22-5-6-35(50)52-30(22)14-31(23)53-41/h4-6,9-10,13-14,18,25,27,29,32,36-38,43-44,46,48H,7-8,11-12,15-17,19-20,42H2,1-3H3
InChIKeyVZWONYQLYAWGBU-UHFFFAOYSA-N
MW804.99 g/mol
LogP2.75
Rot. Bonds7

About [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate

[7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate (PubChem CID 163172667) has the molecular formula C41H48N4O9S2 and a molecular weight of 804.99 g/mol. Its IUPAC name is [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate.

Molecular Properties

Compound Name[7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate
PubChem CID163172667
Molecular FormulaC41H48N4O9S2
Molecular Weight804.99 g/mol
Exact Mass804.29
IUPAC Name[7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate
SMILESCC=C(CCO)C(=O)OC1(C)C(CO)C=C2CSSC3CC(C=O)C(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5ccc(=O)oc5cc1O2)C34
InChIInChI=1S/C41H48N4O9S2/c1-4-21(7-8-46)39(51)54-40(2)27(19-48)10-26-20-55-56-32-11-25(18-47)37(43-3)29-17-45(38(29)32)34(49)12-24-16-44-33(42)13-28(24)36(26)41(40)15-23-9-22-5-6-35(50)52-30(22)14-31(23)53-41/h4-6,9-10,13-14,18,25,27,29,32,36-38,43-44,46,48H,7-8,11-12,15-17,19-20,42H2,1-3H3
InChIKeyVZWONYQLYAWGBU-UHFFFAOYSA-N
XLogP2.75
TPSA193.66 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate?
The IUPAC name of [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate (CID 163172667) is [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate.
What is the SMILES notation for [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate?
The canonical SMILES for [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate is CC=C(CCO)C(=O)OC1(C)C(CO)C=C2CSSC3CC(C=O)C(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5ccc(=O)oc5cc1O2)C34.
What is the InChIKey of [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate?
The InChIKey is VZWONYQLYAWGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O9S2/c1-4-21(7-8-46)39(51)54-40(2)27(19-48)10-26-20-55-56-32-11-25(18-47)37(43-3)29-17-45(38(29)32)34(49)12-24-16-44-33(42)13-28(24)36(26)41(40)15-23-9-22-5-6-35(50)52-30(22)14-31(23)53-41/h4-6,9-10,13-14,18,25,27,29,32,36-38,43-44,46,48H,7-8,11-12,15-17,19-20,42H2,1-3H3.
What are the key properties of [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate?
[7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate has a molecular weight of 804.99 g/mol, XLogP of 2.75, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-21-formyl-13-(hydroxymethyl)-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-(2-hydroxyethyl)but-2-enoate is sourced from PubChem (CID 163172667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).