[7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate

C58H72N4O11S2 — CID 163134153

IUPAC[7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate
SMILESCC=C(CCO)C(=O)OC1(C)C(CO)C=C2CSSC3CC(C=O)C(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5cc(C6(C(CO)CCC(O)Cc7ccccc7)CCCC6)c(=O)oc5cc1O2)C34
InChIInChI=1S/C58H72N4O11S2/c1-4-34(14-17-63)54(69)73-56(2)41(31-66)20-39-32-74-75-48-22-38(29-64)52(60-3)44-28-62(53(44)48)50(68)23-37-27-61-49(59)24-43(37)51(39)58(56)26-36-19-35-21-45(55(70)71-46(35)25-47(36)72-58)57(15-8-9-16-57)40(30-65)12-13-42(67)18-33-10-6-5-7-11-33/h4-7,10-11,19-21,24-25,29,38,40-42,44,48,51-53,60-61,63,65-67H,8-9,12-18,22-23,26-28,30-32,59H2,1-3H3
InChIKeyHHFWJEBTKOGYBX-UHFFFAOYSA-N
MW1065.36 g/mol
LogP5.55
Rot. Bonds15

About [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate

[7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate (PubChem CID 163134153) has the molecular formula C58H72N4O11S2 and a molecular weight of 1065.36 g/mol. Its IUPAC name is [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate.

Molecular Properties

Compound Name[7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate
PubChem CID163134153
Molecular FormulaC58H72N4O11S2
Molecular Weight1065.36 g/mol
Exact Mass1064.46
IUPAC Name[7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate
SMILESCC=C(CCO)C(=O)OC1(C)C(CO)C=C2CSSC3CC(C=O)C(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5cc(C6(C(CO)CCC(O)Cc7ccccc7)CCCC6)c(=O)oc5cc1O2)C34
InChIInChI=1S/C58H72N4O11S2/c1-4-34(14-17-63)54(69)73-56(2)41(31-66)20-39-32-74-75-48-22-38(29-64)52(60-3)44-28-62(53(44)48)50(68)23-37-27-61-49(59)24-43(37)51(39)58(56)26-36-19-35-21-45(55(70)71-46(35)25-47(36)72-58)57(15-8-9-16-57)40(30-65)12-13-42(67)18-33-10-6-5-7-11-33/h4-7,10-11,19-21,24-25,29,38,40-42,44,48,51-53,60-61,63,65-67H,8-9,12-18,22-23,26-28,30-32,59H2,1-3H3
InChIKeyHHFWJEBTKOGYBX-UHFFFAOYSA-N
XLogP5.55
TPSA234.12 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.36
LogP ≤ 55.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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 [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate?
The IUPAC name of [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate (CID 163134153) is [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate.
What is the SMILES notation for [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate?
The canonical SMILES for [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate is CC=C(CCO)C(=O)OC1(C)C(CO)C=C2CSSC3CC(C=O)C(NC)C4CN(C(=O)CC5=C(C=C(N)NC5)C2C12Cc1cc5cc(C6(C(CO)CCC(O)Cc7ccccc7)CCCC6)c(=O)oc5cc1O2)C34.
What is the InChIKey of [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate?
The InChIKey is HHFWJEBTKOGYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72N4O11S2/c1-4-34(14-17-63)54(69)73-56(2)41(31-66)20-39-32-74-75-48-22-38(29-64)52(60-3)44-28-62(53(44)48)50(68)23-37-27-61-49(59)24-43(37)51(39)58(56)26-36-19-35-21-45(55(70)71-46(35)25-47(36)72-58)57(15-8-9-16-57)40(30-65)12-13-42(67)18-33-10-6-5-7-11-33/h4-7,10-11,19-21,24-25,29,38,40-42,44,48,51-53,60-61,63,65-67H,8-9,12-18,22-23,26-28,30-32,59H2,1-3H3.
What are the key properties of [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate?
[7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate has a molecular weight of 1065.36 g/mol, XLogP of 5.55, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-6'-[1-(1,5-dihydroxy-6-phenylhexan-2-yl)cyclopentyl]-21-formyl-13-(hydroxymethyl)-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] 2-(2-hydroxyethyl)but-2-enoate is sourced from PubChem (CID 163134153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).