[7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate

C39H41N3O7S2 — CID 162791913

IUPAC[7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSC3C=CC4CN(C(=O)Cc5cnc(N)cc5C2C12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)C43
InChIInChI=1S/C39H41N3O7S2/c1-4-21(2)36(45)49-38(3)10-9-24-20-50-51-31-8-7-23-19-42(35(23)31)33(44)14-27-18-41-32(40)15-28(27)34(24)39(38)17-26-13-25-12-22(6-5-11-43)37(46)47-29(25)16-30(26)48-39/h4,7-9,12-13,15-16,18,23,31,34-35,43H,5-6,10-11,14,17,19-20H2,1-3H3,(H2,40,41)
InChIKeyNUTXGWYFYFLIEG-UHFFFAOYSA-N
MW727.90 g/mol
LogP5.45
Rot. Bonds5

About [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate

[7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate (PubChem CID 162791913) has the molecular formula C39H41N3O7S2 and a molecular weight of 727.90 g/mol. Its IUPAC name is [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate
PubChem CID162791913
Molecular FormulaC39H41N3O7S2
Molecular Weight727.90 g/mol
Exact Mass727.24
IUPAC Name[7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSC3C=CC4CN(C(=O)Cc5cnc(N)cc5C2C12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)C43
InChIInChI=1S/C39H41N3O7S2/c1-4-21(2)36(45)49-38(3)10-9-24-20-50-51-31-8-7-23-19-42(35(23)31)33(44)14-27-18-41-32(40)15-28(27)34(24)39(38)17-26-13-25-12-22(6-5-11-43)37(46)47-29(25)16-30(26)48-39/h4,7-9,12-13,15-16,18,23,31,34-35,43H,5-6,10-11,14,17,19-20H2,1-3H3,(H2,40,41)
InChIKeyNUTXGWYFYFLIEG-UHFFFAOYSA-N
XLogP5.45
TPSA145.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.90
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate?
The IUPAC name of [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate (CID 162791913) is [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate?
The canonical SMILES for [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1(C)CC=C2CSSC3C=CC4CN(C(=O)Cc5cnc(N)cc5C2C12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)C43.
What is the InChIKey of [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate?
The InChIKey is NUTXGWYFYFLIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O7S2/c1-4-21(2)36(45)49-38(3)10-9-24-20-50-51-31-8-7-23-19-42(35(23)31)33(44)14-27-18-41-32(40)15-28(27)34(24)39(38)17-26-13-25-12-22(6-5-11-43)37(46)47-29(25)16-30(26)48-39/h4,7-9,12-13,15-16,18,23,31,34-35,43H,5-6,10-11,14,17,19-20H2,1-3H3,(H2,40,41).
What are the key properties of [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate?
[7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate has a molecular weight of 727.90 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-6'-(3-hydroxypropyl)-12-methyl-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.4.1.04,9.010,15.022,24]tetracosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162791913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).