[(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate

C39H45N3O8S2 — CID 162791722

IUPAC[(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@H]3CCN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCO)c(=O)oc3cc1O2
InChIInChI=1S/C39H45N3O8S2/c1-4-22(2)36(46)50-38(3)8-5-24-20-51-52-21-29-6-9-42(29)34(45)14-28-18-41-33(40)15-30(28)35(24)39(38)17-27-13-25-12-26(11-23(19-44)7-10-43)37(47)48-31(25)16-32(27)49-39/h4-5,12-13,15-16,18,23,29,35,43-44H,6-11,14,17,19-21H2,1-3H3,(H2,40,41)/b22-4+/t23-,29-,35-,38-,39-/m1/s1
InChIKeyAUYIDYILIDGIFE-SMWPWBFDSA-N
MW747.94 g/mol
LogP4.90
Rot. Bonds7

About [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate

[(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate (PubChem CID 162791722) has the molecular formula C39H45N3O8S2 and a molecular weight of 747.94 g/mol. Its IUPAC name is [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
PubChem CID162791722
Molecular FormulaC39H45N3O8S2
Molecular Weight747.94 g/mol
Exact Mass747.26
IUPAC Name[(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@H]3CCN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCO)c(=O)oc3cc1O2
InChIInChI=1S/C39H45N3O8S2/c1-4-22(2)36(46)50-38(3)8-5-24-20-51-52-21-29-6-9-42(29)34(45)14-28-18-41-33(40)15-30(28)35(24)39(38)17-27-13-25-12-26(11-23(19-44)7-10-43)37(47)48-31(25)16-32(27)49-39/h4-5,12-13,15-16,18,23,29,35,43-44H,6-11,14,17,19-21H2,1-3H3,(H2,40,41)/b22-4+/t23-,29-,35-,38-,39-/m1/s1
InChIKeyAUYIDYILIDGIFE-SMWPWBFDSA-N
XLogP4.90
TPSA165.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.94
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate (CID 162791722) is [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@H]3CCN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCO)c(=O)oc3cc1O2.
What is the InChIKey of [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
The InChIKey is AUYIDYILIDGIFE-SMWPWBFDSA-N. The full InChI is InChI=1S/C39H45N3O8S2/c1-4-22(2)36(46)50-38(3)8-5-24-20-51-52-21-29-6-9-42(29)34(45)14-28-18-41-33(40)15-30(28)35(24)39(38)17-27-13-25-12-26(11-23(19-44)7-10-43)37(47)48-31(25)16-32(27)49-39/h4-5,12-13,15-16,18,23,29,35,43-44H,6-11,14,17,19-21H2,1-3H3,(H2,40,41)/b22-4+/t23-,29-,35-,38-,39-/m1/s1.
What are the key properties of [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
[(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate has a molecular weight of 747.94 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162791722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).