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

C66H74Br2N10O10 — CID 158637255

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

(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,18-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,18-dione (PubChem CID 158637255) has the molecular formula C66H74Br2N10O10 and a molecular weight of 1327.19 g/mol. Its IUPAC name is (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,18-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,18-dione.

Molecular Properties

• Compound Name: (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,18-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,18-dione
• PubChem CID: 158637255
• Molecular Formula: C66H74Br2N10O10
• Molecular Weight: 1327.19 g/mol
• Exact Mass: 1324.40
• IUPAC Name: (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,18-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,18-dione
• SMILES: CC(=O)c1nn2c3cc(ccc13)C(=O)NCCCCC=CCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(ccc13)C(=O)NCCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C33H38BrN5O5.C33H36BrN5O5/c2*1-20-8-11-29(34)36-24(20)15-27(41)26-16-33-17-28(33)39(26)30(42)18-38-25-14-22(9-10-23(25)31(37-38)21(2)40)32(43)35-12-6-4-3-5-7-13-44-19-33/h8-11,14,26,28H,3-7,12-13,15-19H2,1-2H3,(H,35,43);5,7-11,14,26,28H,3-4,6,12-13,15-19H2,1-2H3,(H,35,43)/t2*26-,28+,33-/m00/s1
• InChIKey: HZXRQWAVBRGPRC-PRXBOHBLSA-N
• XLogP: 8.95
• TPSA: 246.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.19
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,18-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,18-dione (CID 158637255) is (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,18-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,18-dione.

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

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

The InChIKey is HZXRQWAVBRGPRC-PRXBOHBLSA-N. The full InChI is InChI=1S/C33H38BrN5O5.C33H36BrN5O5/c2*1-20-8-11-29(34)36-24(20)15-27(41)26-16-33-17-28(33)39(26)30(42)18-38-25-14-22(9-10-23(25)31(37-38)21(2)40)32(43)35-12-6-4-3-5-7-13-44-19-33/h8-11,14,26,28H,3-7,12-13,15-19H2,1-2H3,(H,35,43);5,7-11,14,26,28H,3-4,6,12-13,15-19H2,1-2H3,(H,35,43)/t2*26-,28+,33-/m00/s1.

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

(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,18-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,18-dione has a molecular weight of 1327.19 g/mol, XLogP of 8.95, 8 rotatable bonds, 2 hydrogen bond donors, and 16 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-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,18-dione;(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9-oxa-1,4,17,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19(26),20,22(25),23-tetraene-3,18-dione is sourced from PubChem (CID 158637255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).