(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C36H44N4O5 — CID 167694434

About (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167694434) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

• Compound Name: (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• PubChem CID: 167694434
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• SMILES: CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C36H44N4O5/c1-6-29(42)28-16-36-13-11-31(43)35(4,5)12-9-7-8-10-24-14-25(45-34-37-18-22(2)19-38-34)15-26-27(23(3)41)20-39(33(24)26)21-32(44)40(28)30(36)17-36/h14-15,18-20,28,30H,6-13,16-17,21H2,1-5H3/t28-,30+,36-/m0/s1
• InChIKey: NHDRFFSJUNJZPD-BWASPTJTSA-N
• XLogP: 6.57
• TPSA: 111.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The IUPAC name of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167694434) is (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

What is the SMILES notation for (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The canonical SMILES for (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The InChIKey is NHDRFFSJUNJZPD-BWASPTJTSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-6-29(42)28-16-36-13-11-31(43)35(4,5)12-9-7-8-10-24-14-25(45-34-37-18-22(2)19-38-34)15-26-27(23(3)41)20-39(33(24)26)21-32(44)40(28)30(36)17-36/h14-15,18-20,28,30H,6-13,16-17,21H2,1-5H3/t28-,30+,36-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 612.77 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167694434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).