(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C43H54N2O4 — CID 162792390

About (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162792390) has the molecular formula C43H54N2O4 and a molecular weight of 662.92 g/mol. Its IUPAC name is (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 162792390
• Molecular Formula: C43H54N2O4
• Molecular Weight: 662.92 g/mol
• Exact Mass: 662.41
• IUPAC Name: (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC[C@H]1C[C@H](Cc2ccnc(N)c2)C[C@H]2C#C[C@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1
• InChI: InChI=1S/C43H54N2O4/c1-5-6-9-29-20-31(21-30-18-19-45-43(44)24-30)22-33-15-17-37(36-11-8-7-10-32(36)13-12-28(2)3)38-27-41(48)42(49-4)25-34(38)14-16-35(46)26-40(47)39(33)23-29/h7-8,10-11,18-19,24-25,27-29,31,33,37,39,48H,5-6,9,12-14,16,20-23,26H2,1-4H3,(H2,44,45)/t29-,31+,33+,37+,39+/m0/s1
• InChIKey: BOLSDWRSSPOGJW-CRMLFLAISA-N
• XLogP: 8.66
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.92
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162792390) is (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC[C@H]1C[C@H](Cc2ccnc(N)c2)C[C@H]2C#C[C@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1.

What is the InChIKey of (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is BOLSDWRSSPOGJW-CRMLFLAISA-N. The full InChI is InChI=1S/C43H54N2O4/c1-5-6-9-29-20-31(21-30-18-19-45-43(44)24-30)22-33-15-17-37(36-11-8-7-10-32(36)13-12-28(2)3)38-27-41(48)42(49-4)25-34(38)14-16-35(46)26-40(47)39(33)23-29/h7-8,10-11,18-19,24-25,27-29,31,33,37,39,48H,5-6,9,12-14,16,20-23,26H2,1-4H3,(H2,44,45)/t29-,31+,33+,37+,39+/m0/s1.

What are the key properties of (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

(1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 662.92 g/mol, XLogP of 8.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,16R,18S,20S)-20-[(2-amino-4-pyridinyl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162792390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).