(1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C43H52N2O5 — CID 162792256

About (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162792256) has the molecular formula C43H52N2O5 and a molecular weight of 676.90 g/mol. Its IUPAC name is (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 162792256
• Molecular Formula: C43H52N2O5
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.39
• IUPAC Name: (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: COc1cc2c(cc1O)[C@@H](c1ccccc1)C#C[C@@H]1C[C@H](Cc3ccnc(N)c3)C[C@@H](CCCC3CCCCC3)C[C@@H]1C(=O)[C@@H](O)C(=O)CC2
• InChI: InChI=1S/C43H52N2O5/c1-50-40-26-34-16-18-38(46)43(49)42(48)37-24-29(12-8-11-28-9-4-2-5-10-28)21-31(22-30-19-20-45-41(44)25-30)23-33(37)15-17-35(36(34)27-39(40)47)32-13-6-3-7-14-32/h3,6-7,13-14,19-20,25-29,31,33,35,37,43,47,49H,2,4-5,8-12,16,18,21-24H2,1H3,(H2,44,45)/t29-,31+,33-,35-,37+,43+/m1/s1
• InChIKey: YKMKFNOUDKRPTI-AUUHVUKBSA-N
• XLogP: 7.60
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162792256) is (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-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 (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is COc1cc2c(cc1O)[C@@H](c1ccccc1)C#C[C@@H]1C[C@H](Cc3ccnc(N)c3)C[C@@H](CCCC3CCCCC3)C[C@@H]1C(=O)[C@@H](O)C(=O)CC2.

What is the InChIKey of (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is YKMKFNOUDKRPTI-AUUHVUKBSA-N. The full InChI is InChI=1S/C43H52N2O5/c1-50-40-26-34-16-18-38(46)43(49)42(48)37-24-29(12-8-11-28-9-4-2-5-10-28)21-31(22-30-19-20-45-41(44)25-30)23-33(37)15-17-35(36(34)27-39(40)47)32-13-6-3-7-14-32/h3,6-7,13-14,19-20,25-29,31,33,35,37,43,47,49H,2,4-5,8-12,16,18,21-24H2,1H3,(H2,44,45)/t29-,31+,33-,35-,37+,43+/m1/s1.

What are the key properties of (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

(1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 676.90 g/mol, XLogP of 7.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-18-(3-cyclohexylpropyl)-7,14-dihydroxy-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162792256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).