(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione

C32H35BrN6O5 — CID 159926326

About (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione

(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione (PubChem CID 159926326) has the molecular formula C32H35BrN6O5 and a molecular weight of 663.57 g/mol. Its IUPAC name is (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione.

Molecular Properties

• Compound Name: (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione
• PubChem CID: 159926326
• Molecular Formula: C32H35BrN6O5
• Molecular Weight: 663.57 g/mol
• Exact Mass: 662.19
• IUPAC Name: (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione
• SMILES: CC(=O)c1nn2c3cc(ccc13)NC(=O)NCCCC=CCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C32H35BrN6O5/c1-19-7-10-28(33)36-23(19)14-26(41)25-15-32-16-27(32)39(25)29(42)17-38-24-13-21(8-9-22(24)30(37-38)20(2)40)35-31(43)34-11-5-3-4-6-12-44-18-32/h4,6-10,13,25,27H,3,5,11-12,14-18H2,1-2H3,(H2,34,35,43)/t25-,27+,32-/m0/s1
• InChIKey: NZBBJGWJSYHPGT-HWSWFTITSA-N
• XLogP: 4.36
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione?

The IUPAC name of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione (CID 159926326) is (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione.

What is the SMILES notation for (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione?

The canonical SMILES for (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione is CC(=O)c1nn2c3cc(ccc13)NC(=O)NCCCC=CCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione?

The InChIKey is NZBBJGWJSYHPGT-HWSWFTITSA-N. The full InChI is InChI=1S/C32H35BrN6O5/c1-19-7-10-28(33)36-23(19)14-26(41)25-15-32-16-27(32)39(25)29(42)17-38-24-13-21(8-9-22(24)30(37-38)20(2)40)35-31(43)34-11-5-3-4-6-12-44-18-32/h4,6-10,13,25,27H,3,5,11-12,14-18H2,1-2H3,(H2,34,35,43)/t25-,27+,32-/m0/s1.

What are the key properties of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione?

(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione has a molecular weight of 663.57 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,16,18,24-pentazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione is sourced from PubChem (CID 159926326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).