[(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate

C39H48N4O7S2 — CID 163126004

IUPAC[(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-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]3[C@@H](CNC)CN3C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2
InChIInChI=1S/C39H48N4O7S2/c1-5-22(2)36(46)50-38(3)9-8-24-20-51-52-21-30-28(17-41-4)19-43(30)34(45)13-27-18-42-33(40)14-29(27)35(24)39(38)16-26-12-25-11-23(7-6-10-44)37(47)48-31(25)15-32(26)49-39/h5,8,11-12,14-15,28,30,35,41-42,44H,6-7,9-10,13,16-21,40H2,1-4H3/b22-5+/t28-,30+,35-,38+,39+/m0/s1
InChIKeyDIALPGGZUXTASG-FSAJJSQSSA-N
MW748.97 g/mol
LogP4.14
Rot. Bonds7

About [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate

[(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate (PubChem CID 163126004) has the molecular formula C39H48N4O7S2 and a molecular weight of 748.97 g/mol. Its IUPAC name is [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
PubChem CID163126004
Molecular FormulaC39H48N4O7S2
Molecular Weight748.97 g/mol
Exact Mass748.30
IUPAC Name[(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-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]3[C@@H](CNC)CN3C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2
InChIInChI=1S/C39H48N4O7S2/c1-5-22(2)36(46)50-38(3)9-8-24-20-51-52-21-30-28(17-41-4)19-43(30)34(45)13-27-18-42-33(40)14-29(27)35(24)39(38)16-26-12-25-11-23(7-6-10-44)37(47)48-31(25)15-32(26)49-39/h5,8,11-12,14-15,28,30,35,41-42,44H,6-7,9-10,13,16-21,40H2,1-4H3/b22-5+/t28-,30+,35-,38+,39+/m0/s1
InChIKeyDIALPGGZUXTASG-FSAJJSQSSA-N
XLogP4.14
TPSA156.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 54.14
H-Bond Donors ≤ 54
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 [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-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 [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate (CID 163126004) is [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-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]3[C@@H](CNC)CN3C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2.
What is the InChIKey of [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
The InChIKey is DIALPGGZUXTASG-FSAJJSQSSA-N. The full InChI is InChI=1S/C39H48N4O7S2/c1-5-22(2)36(46)50-38(3)9-8-24-20-51-52-21-30-28(17-41-4)19-43(30)34(45)13-27-18-42-33(40)14-29(27)35(24)39(38)16-26-12-25-11-23(7-6-10-44)37(47)48-31(25)15-32(26)49-39/h5,8,11-12,14-15,28,30,35,41-42,44H,6-7,9-10,13,16-21,40H2,1-4H3/b22-5+/t28-,30+,35-,38+,39+/m0/s1.
What are the key properties of [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
[(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate has a molecular weight of 748.97 g/mol, XLogP of 4.14, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163126004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).