(1R,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C44H58N2O5 — CID 163119367

About (1R,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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 163119367) has the molecular formula C44H58N2O5 and a molecular weight of 694.96 g/mol. Its IUPAC name is (1R,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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: 163119367
• Molecular Formula: C44H58N2O5
• Molecular Weight: 694.96 g/mol
• Exact Mass: 694.43
• IUPAC Name: (1R,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCC[C@H](CO)[C@H]1C[C@H](CC2=CCNC(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/C44H58N2O5/c1-5-8-34(27-47)35-21-30(19-29-17-18-46-44(45)22-29)20-32-14-16-38(37-10-7-6-9-31(37)12-11-28(2)3)39-26-42(50)43(51-4)24-33(39)13-15-36(48)25-41(49)40(32)23-35/h6-7,9-10,17,22,24,26,28,30,32,34-35,38,40,46-47,50H,5,8,11-13,15,18-21,23,25,27,45H2,1-4H3/t30-,32-,34-,35+,38-,40-/m1/s1
• InChIKey: AYWQHEMDQRUWIE-GNWGYATBSA-N
• XLogP: 7.38
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.96
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
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,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163119367) is (1R,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCC[C@H](CO)[C@H]1C[C@H](CC2=CCNC(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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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 AYWQHEMDQRUWIE-GNWGYATBSA-N. The full InChI is InChI=1S/C44H58N2O5/c1-5-8-34(27-47)35-21-30(19-29-17-18-46-44(45)22-29)20-32-14-16-38(37-10-7-6-9-31(37)12-11-28(2)3)39-26-42(50)43(51-4)24-33(39)13-15-36(48)25-41(49)40(32)23-35/h6-7,9-10,17,22,24,26,28,30,32,34-35,38,40,46-47,50H,5,8,11-13,15,18-21,23,25,27,45H2,1-4H3/t30-,32-,34-,35+,38-,40-/m1/s1.

What are the key properties of (1R,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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 694.96 g/mol, XLogP of 7.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2S)-1-hydroxypentan-2-yl]-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 163119367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).