4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal

C60H70N8O14 — CID 163131778

About 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal

4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal (PubChem CID 163131778) has the molecular formula C60H70N8O14 and a molecular weight of 1127.26 g/mol. Its IUPAC name is 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal.

Molecular Properties

• Compound Name: 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal
• PubChem CID: 163131778
• Molecular Formula: C60H70N8O14
• Molecular Weight: 1127.26 g/mol
• Exact Mass: 1126.50
• IUPAC Name: 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal
• SMILES: NC1=C2C(=CCN1)C(COC1C3Oc4c(cc5c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C5=O)C(c4ccccc4N4CNC5C(=O)NC(N)NC54)C4CCC(O)CC#CC(O)(C(COC4)O3)C1O)C=CC2NC1CCCC1
• InChI: InChI=1S/C60H70N8O14/c61-55-46-36(17-20-63-55)31(13-16-42(46)65-33-6-1-2-7-33)26-79-53-54(75)60(77)19-5-8-34(71)14-12-32-25-78-28-44(60)81-58(53)82-51-41(45(32)38-9-3-4-10-43(38)68-29-64-48-56(68)66-59(62)67-57(48)76)23-40-47(52(51)80-27-35(72)18-21-69)50(74)39-22-30(24-70)11-15-37(39)49(40)73/h3-4,9-11,13,15-17,21-23,31-35,42,44-45,48,53-54,56,58-59,63-66,70-72,75,77H,1-2,6-8,12,14,18,20,24-29,61-62H2,(H,67,76)
• InChIKey: GKFBPYHMDPOLKI-UHFFFAOYSA-N
• XLogP: 0.00
• TPSA: 331.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.26
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal?

The IUPAC name of 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal (CID 163131778) is 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal.

What is the SMILES notation for 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal?

The canonical SMILES for 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal is NC1=C2C(=CCN1)C(COC1C3Oc4c(cc5c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C5=O)C(c4ccccc4N4CNC5C(=O)NC(N)NC54)C4CCC(O)CC#CC(O)(C(COC4)O3)C1O)C=CC2NC1CCCC1.

What is the InChIKey of 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal?

The InChIKey is GKFBPYHMDPOLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H70N8O14/c61-55-46-36(17-20-63-55)31(13-16-42(46)65-33-6-1-2-7-33)26-79-53-54(75)60(77)19-5-8-34(71)14-12-32-25-78-28-44(60)81-58(53)82-51-41(45(32)38-9-3-4-10-43(38)68-29-64-48-56(68)66-59(62)67-57(48)76)23-40-47(52(51)80-27-35(72)18-21-69)50(74)39-22-30(24-70)11-15-37(39)49(40)73/h3-4,9-11,13,15-17,21-23,31-35,42,44-45,48,53-54,56,58-59,63-66,70-72,75,77H,1-2,6-8,12,14,18,20,24-29,61-62H2,(H,67,76).

What are the key properties of 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal?

4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal has a molecular weight of 1127.26 g/mol, XLogP of 0.00, 13 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[19-[[1-amino-8-(cyclopentylamino)-2,3,5,8-tetrahydroisoquinolin-5-yl]methoxy]-2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-20,21,25-trihydroxy-10-(hydroxymethyl)-6,13-dioxo-17,29,32-trioxahexacyclo[16.9.5.03,16.05,14.07,12.021,31]dotriaconta-3,5(14),7(12),8,10,15-hexaen-22-yn-15-yl]oxy]-3-hydroxybutanal is sourced from PubChem (CID 163131778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).