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

C34H46N2O5 — CID 167660879

About (1R,22R,25S)-16-acetyl-5,5-dimethyl-25-propanoyl-13-propan-2-yloxy-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-25-propanoyl-13-propan-2-yloxy-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167660879) has the molecular formula C34H46N2O5 and a molecular weight of 562.75 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-5,5-dimethyl-25-propanoyl-13-propan-2-yloxy-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-25-propanoyl-13-propan-2-yloxy-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• PubChem CID: 167660879
• Molecular Formula: C34H46N2O5
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.34
• IUPAC Name: (1R,22R,25S)-16-acetyl-5,5-dimethyl-25-propanoyl-13-propan-2-yloxy-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(OC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C34H46N2O5/c1-7-28(38)27-17-34-14-12-30(39)33(5,6)13-10-8-9-11-23-15-24(41-21(2)3)16-25-26(22(4)37)19-35(32(23)25)20-31(40)36(27)29(34)18-34/h15-16,19,21,27,29H,7-14,17-18,20H2,1-6H3/t27-,29+,34-/m0/s1
• InChIKey: MTKGNOSNEXUVNE-WXRPDYGJSA-N
• XLogP: 6.46
• TPSA: 85.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-5,5-dimethyl-25-propanoyl-13-propan-2-yloxy-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-25-propanoyl-13-propan-2-yloxy-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167660879) is (1R,22R,25S)-16-acetyl-5,5-dimethyl-25-propanoyl-13-propan-2-yloxy-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-25-propanoyl-13-propan-2-yloxy-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-25-propanoyl-13-propan-2-yloxy-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(OC(C)C)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-25-propanoyl-13-propan-2-yloxy-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 MTKGNOSNEXUVNE-WXRPDYGJSA-N. The full InChI is InChI=1S/C34H46N2O5/c1-7-28(38)27-17-34-14-12-30(39)33(5,6)13-10-8-9-11-23-15-24(41-21(2)3)16-25-26(22(4)37)19-35(32(23)25)20-31(40)36(27)29(34)18-34/h15-16,19,21,27,29H,7-14,17-18,20H2,1-6H3/t27-,29+,34-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-5,5-dimethyl-25-propanoyl-13-propan-2-yloxy-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-25-propanoyl-13-propan-2-yloxy-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 562.75 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-5,5-dimethyl-25-propanoyl-13-propan-2-yloxy-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 167660879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).