20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C51H65N3O6 — CID 163182197

About 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 163182197) has the molecular formula C51H65N3O6 and a molecular weight of 816.10 g/mol. Its IUPAC name is 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 163182197
• Molecular Formula: C51H65N3O6
• Molecular Weight: 816.10 g/mol
• Exact Mass: 815.49
• IUPAC Name: 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC(C(O)Cc1cc(C(C)C)c[nH]1)C1CC2C(=O)C(O)C(=O)CCc3cc(OC)c(O)cc3C(c3ccccc3)C#CC2CC(C2(C3=CCNC(N)=C3)CCCC2)C1
• InChI: InChI=1S/C51H65N3O6/c1-5-11-41(45(56)28-39-24-36(30-54-39)31(2)3)35-23-38(51(19-9-10-20-51)37-18-21-53-48(52)27-37)22-33-14-16-40(32-12-7-6-8-13-32)42-29-46(57)47(60-4)26-34(42)15-17-44(55)50(59)49(58)43(33)25-35/h6-8,12-13,18,24,26-27,29-31,33,35,38,40-41,43,45,50,53-54,56-57,59H,5,9-11,15,17,19-23,25,28,52H2,1-4H3
• InChIKey: ZNSRYOYGLPDFAI-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 157.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.10
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163182197) is 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC(C(O)Cc1cc(C(C)C)c[nH]1)C1CC2C(=O)C(O)C(=O)CCc3cc(OC)c(O)cc3C(c3ccccc3)C#CC2CC(C2(C3=CCNC(N)=C3)CCCC2)C1.

What is the InChIKey of 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is ZNSRYOYGLPDFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N3O6/c1-5-11-41(45(56)28-39-24-36(30-54-39)31(2)3)35-23-38(51(19-9-10-20-51)37-18-21-53-48(52)27-37)22-33-14-16-40(32-12-7-6-8-13-32)42-29-46(57)47(60-4)26-34(42)15-17-44(55)50(59)49(58)43(33)25-35/h6-8,12-13,18,24,26-27,29-31,33,35,38,40-41,43,45,50,53-54,56-57,59H,5,9-11,15,17,19-23,25,28,52H2,1-4H3.

What are the key properties of 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 816.10 g/mol, XLogP of 7.99, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-7,14-dihydroxy-18-[2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 163182197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).