20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C58H74N4O6 — CID 163150121

About 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 163150121) has the molecular formula C58H74N4O6 and a molecular weight of 923.25 g/mol. Its IUPAC name is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 163150121
• Molecular Formula: C58H74N4O6
• Molecular Weight: 923.25 g/mol
• Exact Mass: 922.56
• IUPAC Name: 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC(C(O)Cc1cc(C(C)CNCC(C)O)c[nH]1)C1CC(CC2=CCNC(N)=C2)CC2C#CC(c3ccccc3)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC(=O)CC(=O)C2C1
• InChI: InChI=1S/C58H74N4O6/c1-5-12-49(53(65)32-47-29-46(36-62-47)37(2)34-60-35-38(3)63)45-27-41(25-40-23-24-61-56(59)28-40)26-43-19-22-50(42-15-10-7-11-16-42)57-44(18-20-48(64)33-54(66)52(43)30-45)31-55(68-4)58(67)51(57)21-17-39-13-8-6-9-14-39/h6-11,13-16,23,28-29,31,36-38,41,43,45,49-50,52-53,60-63,65,67H,5,12,17-18,20-21,24-27,30,32-35,59H2,1-4H3
• InChIKey: NAOISAINBBJCBX-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 169.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.25
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163150121) is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC(C(O)Cc1cc(C(C)CNCC(C)O)c[nH]1)C1CC(CC2=CCNC(N)=C2)CC2C#CC(c3ccccc3)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC(=O)CC(=O)C2C1.

What is the InChIKey of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is NAOISAINBBJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74N4O6/c1-5-12-49(53(65)32-47-29-46(36-62-47)37(2)34-60-35-38(3)63)45-27-41(25-40-23-24-61-56(59)28-40)26-43-19-22-50(42-15-10-7-11-16-42)57-44(18-20-48(64)33-54(66)52(43)30-45)31-55(68-4)58(67)51(57)21-17-39-13-8-6-9-14-39/h6-11,13-16,23,28-29,31,36-38,41,43,45,49-50,52-53,60-63,65,67H,5,12,17-18,20-21,24-27,30,32-35,59H2,1-4H3.

What are the key properties of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 923.25 g/mol, XLogP of 8.59, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-[1-(2-hydroxypropylamino)propan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 163150121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).