[(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate

C50H66N4O9S2 — CID 163123323

IUPAC[(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=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(C[C@H](CO)CC[C@H](O)CCC(C)C)c(=O)oc5cc1O2)[C@H]43
InChIInChI=1S/C50H66N4O9S2/c1-7-28(4)47(59)63-49(5)13-12-30-26-64-65-41-17-35(25-56)45(52-6)38-23-54(46(38)41)43(58)18-34-22-53-42(51)19-37(34)44(30)50(49)21-33-16-31-15-32(48(60)61-39(31)20-40(33)62-50)14-29(24-55)9-11-36(57)10-8-27(2)3/h7,12,15-16,19-20,25,27,29,35-36,38,41,44-46,52-53,55,57H,8-11,13-14,17-18,21-24,26,51H2,1-6H3/b28-7+/t29-,35-,36-,38-,41-,44-,45-,46-,49-,50-/m1/s1
InChIKeyCHSIZPIMAKEFHI-BPEBCJDASA-N
MW931.23 g/mol
LogP5.90
Rot. Bonds13

About [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate

[(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate (PubChem CID 163123323) has the molecular formula C50H66N4O9S2 and a molecular weight of 931.23 g/mol. Its IUPAC name is [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate.

Molecular Properties

Compound Name[(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate
PubChem CID163123323
Molecular FormulaC50H66N4O9S2
Molecular Weight931.23 g/mol
Exact Mass930.43
IUPAC Name[(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=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(C[C@H](CO)CC[C@H](O)CCC(C)C)c(=O)oc5cc1O2)[C@H]43
InChIInChI=1S/C50H66N4O9S2/c1-7-28(4)47(59)63-49(5)13-12-30-26-64-65-41-17-35(25-56)45(52-6)38-23-54(46(38)41)43(58)18-34-22-53-42(51)19-37(34)44(30)50(49)21-33-16-31-15-32(48(60)61-39(31)20-40(33)62-50)14-29(24-55)9-11-36(57)10-8-27(2)3/h7,12,15-16,19-20,25,27,29,35-36,38,41,44-46,52-53,55,57H,8-11,13-14,17-18,21-24,26,51H2,1-6H3/b28-7+/t29-,35-,36-,38-,41-,44-,45-,46-,49-,50-/m1/s1
InChIKeyCHSIZPIMAKEFHI-BPEBCJDASA-N
XLogP5.90
TPSA193.66 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.23
LogP ≤ 55.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate?
The IUPAC name of [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate (CID 163123323) is [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate.
What is the SMILES notation for [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate?
The canonical SMILES for [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@]1(C)CC=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(C[C@H](CO)CC[C@H](O)CCC(C)C)c(=O)oc5cc1O2)[C@H]43.
What is the InChIKey of [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate?
The InChIKey is CHSIZPIMAKEFHI-BPEBCJDASA-N. The full InChI is InChI=1S/C50H66N4O9S2/c1-7-28(4)47(59)63-49(5)13-12-30-26-64-65-41-17-35(25-56)45(52-6)38-23-54(46(38)41)43(58)18-34-22-53-42(51)19-37(34)44(30)50(49)21-33-16-31-15-32(48(60)61-39(31)20-40(33)62-50)14-29(24-55)9-11-36(57)10-8-27(2)3/h7,12,15-16,19-20,25,27,29,35-36,38,41,44-46,52-53,55,57H,8-11,13-14,17-18,21-24,26,51H2,1-6H3/b28-7+/t29-,35-,36-,38-,41-,44-,45-,46-,49-,50-/m1/s1.
What are the key properties of [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate?
[(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate has a molecular weight of 931.23 g/mol, XLogP of 5.90, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,11R,12R,19R,21S,22S,23R,25R)-7-amino-21-formyl-6'-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)-8-methylnonyl]-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-methylbut-2-enoate is sourced from PubChem (CID 163123323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).