[(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate

C44H54N4O10S2 — CID 163175282

IUPAC[(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate
SMILESC/C=C(\CCO)C(=O)O[C@]1(C)[C@@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43
InChIInChI=1S/C44H54N4O10S2/c1-4-23(7-9-50)42(55)58-43(2)30(21-52)12-29-22-59-60-35-13-28(20-51)39(46-3)32-19-48(40(32)35)37(53)14-27-18-47-36(45)15-31(27)38(29)44(43)17-26-11-25-10-24(6-5-8-49)41(54)56-33(25)16-34(26)57-44/h4,10-12,15-16,20,28,30,32,35,38-40,46-47,49-50,52H,5-9,13-14,17-19,21-22,45H2,1-3H3/b23-4+/t28-,30-,32-,35-,38+,39+,40-,43-,44-/m1/s1
InChIKeyWZYGTIWHULFYCY-XZSSMQFTSA-N
MW863.07 g/mol
LogP2.67
Rot. Bonds10

About [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate

[(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate (PubChem CID 163175282) has the molecular formula C44H54N4O10S2 and a molecular weight of 863.07 g/mol. Its IUPAC name is [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate.

Molecular Properties

Compound Name[(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate
PubChem CID163175282
Molecular FormulaC44H54N4O10S2
Molecular Weight863.07 g/mol
Exact Mass862.33
IUPAC Name[(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate
SMILESC/C=C(\CCO)C(=O)O[C@]1(C)[C@@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43
InChIInChI=1S/C44H54N4O10S2/c1-4-23(7-9-50)42(55)58-43(2)30(21-52)12-29-22-59-60-35-13-28(20-51)39(46-3)32-19-48(40(32)35)37(53)14-27-18-47-36(45)15-31(27)38(29)44(43)17-26-11-25-10-24(6-5-8-49)41(54)56-33(25)16-34(26)57-44/h4,10-12,15-16,20,28,30,32,35,38-40,46-47,49-50,52H,5-9,13-14,17-19,21-22,45H2,1-3H3/b23-4+/t28-,30-,32-,35-,38+,39+,40-,43-,44-/m1/s1
InChIKeyWZYGTIWHULFYCY-XZSSMQFTSA-N
XLogP2.67
TPSA213.89 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.07
LogP ≤ 52.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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 [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate?
The IUPAC name of [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate (CID 163175282) is [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate.
What is the SMILES notation for [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate?
The canonical SMILES for [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate is C/C=C(\CCO)C(=O)O[C@]1(C)[C@@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43.
What is the InChIKey of [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate?
The InChIKey is WZYGTIWHULFYCY-XZSSMQFTSA-N. The full InChI is InChI=1S/C44H54N4O10S2/c1-4-23(7-9-50)42(55)58-43(2)30(21-52)12-29-22-59-60-35-13-28(20-51)39(46-3)32-19-48(40(32)35)37(53)14-27-18-47-36(45)15-31(27)38(29)44(43)17-26-11-25-10-24(6-5-8-49)41(54)56-33(25)16-34(26)57-44/h4,10-12,15-16,20,28,30,32,35,38-40,46-47,49-50,52H,5-9,13-14,17-19,21-22,45H2,1-3H3/b23-4+/t28-,30-,32-,35-,38+,39+,40-,43-,44-/m1/s1.
What are the key properties of [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate?
[(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate has a molecular weight of 863.07 g/mol, XLogP of 2.67, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,11R,12R,13R,19R,21S,22R,23R,25R)-7-amino-21-formyl-13-(hydroxymethyl)-6'-(3-hydroxypropyl)-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] (E)-2-(2-hydroxyethyl)but-2-enoate is sourced from PubChem (CID 163175282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).