20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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

C47H59N3O6 — CID 163156271

About 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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 163156271) has the molecular formula C47H59N3O6 and a molecular weight of 762.00 g/mol. Its IUPAC name is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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: 163156271
• Molecular Formula: C47H59N3O6
• Molecular Weight: 762.00 g/mol
• Exact Mass: 761.44
• IUPAC Name: 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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)C1CC(CC2=CCNC(N)=C2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C(=O)C2C1
• InChI: InChI=1S/C47H59N3O6/c1-5-9-38(42(52)25-36-22-35(27-50-36)28(2)3)34-20-30(18-29-16-17-49-45(48)21-29)19-32-12-14-37(31-10-7-6-8-11-31)39-26-43(53)44(56-4)24-33(39)13-15-41(51)47(55)46(54)40(32)23-34/h6-8,10-11,16,21-22,24,26-28,30,32,34,37-38,40,42,47,49-50,52-53,55H,5,9,13,15,17-20,23,25,48H2,1-4H3
• InChIKey: PFKXGESQSPSQTR-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 157.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.00
LogP ≤ 5	6.82
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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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 163156271) is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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)C1CC(CC2=CCNC(N)=C2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C(=O)C2C1.

What is the InChIKey of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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 PFKXGESQSPSQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N3O6/c1-5-9-38(42(52)25-36-22-35(27-50-36)28(2)3)34-20-30(18-29-16-17-49-45(48)21-29)19-32-12-14-37(31-10-7-6-8-11-31)39-26-43(53)44(56-4)24-33(39)13-15-41(51)47(55)46(54)40(32)23-34/h6-8,10-11,16,21-22,24,26-28,30,32,34,37-38,40,42,47,49-50,52-53,55H,5,9,13,15,17-20,23,25,48H2,1-4H3.

What are the key properties of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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 762.00 g/mol, XLogP of 6.82, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-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 163156271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).