[7-amino-21-formyl-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

C40H46N4O8S2 — CID 163146940

IUPAC[7-amino-21-formyl-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)CC=C2CSSC3CC(C=O)C(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5ccc(=O)oc5cc1O2)C34
InChIInChI=1S/C40H46N4O8S2/c1-4-21(8-10-45)38(49)52-39(2)9-7-23-20-53-54-31-12-26(19-46)36(42-3)28-18-44(37(28)31)33(47)13-25-17-43-32(41)14-27(25)35(23)40(39)16-24-11-22-5-6-34(48)50-29(22)15-30(24)51-40/h4-7,11,14-15,19,26,28,31,35-37,42-43,45H,8-10,12-13,16-18,20,41H2,1-3H3
InChIKeyLXVPBIYDEDUKRS-UHFFFAOYSA-N
MW774.96 g/mol
LogP3.53
Rot. Bonds6

About [7-amino-21-formyl-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-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 163146940) has the molecular formula C40H46N4O8S2 and a molecular weight of 774.96 g/mol. Its IUPAC name is [7-amino-21-formyl-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-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 CID163146940
Molecular FormulaC40H46N4O8S2
Molecular Weight774.96 g/mol
Exact Mass774.28
IUPAC Name[7-amino-21-formyl-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)CC=C2CSSC3CC(C=O)C(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5ccc(=O)oc5cc1O2)C34
InChIInChI=1S/C40H46N4O8S2/c1-4-21(8-10-45)38(49)52-39(2)9-7-23-20-53-54-31-12-26(19-46)36(42-3)28-18-44(37(28)31)33(47)13-25-17-43-32(41)14-27(25)35(23)40(39)16-24-11-22-5-6-34(48)50-29(22)15-30(24)51-40/h4-7,11,14-15,19,26,28,31,35-37,42-43,45H,8-10,12-13,16-18,20,41H2,1-3H3
InChIKeyLXVPBIYDEDUKRS-UHFFFAOYSA-N
XLogP3.53
TPSA173.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.96
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze [7-amino-21-formyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-amino-21-formyl-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-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 163146940) is [7-amino-21-formyl-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-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-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)CC=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-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 LXVPBIYDEDUKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O8S2/c1-4-21(8-10-45)38(49)52-39(2)9-7-23-20-53-54-31-12-26(19-46)36(42-3)28-18-44(37(28)31)33(47)13-25-17-43-32(41)14-27(25)35(23)40(39)16-24-11-22-5-6-34(48)50-29(22)15-30(24)51-40/h4-7,11,14-15,19,26,28,31,35-37,42-43,45H,8-10,12-13,16-18,20,41H2,1-3H3.
What are the key properties of [7-amino-21-formyl-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-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 774.96 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-21-formyl-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 163146940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).