(1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione

C128H164N12O17 — CID 167578626

About (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione

(1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione (PubChem CID 167578626) has the molecular formula C128H164N12O17 and a molecular weight of 2142.79 g/mol. Its IUPAC name is (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione.

Molecular Properties

• Compound Name: (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
• PubChem CID: 167578626
• Molecular Formula: C128H164N12O17
• Molecular Weight: 2142.79 g/mol
• Exact Mass: 2141.23
• IUPAC Name: (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
• SMILES: CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(C(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3.CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(C)cc(c21)C/C=C/CCCC(=O)N(C)C3.CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(CCC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3.CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(OC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3
• InChI: InChI=1S/C34H45N3O4.C32H41N3O5.C32H41N3O4.C30H37N3O4/c1-6-29(39)28-17-34-18-30(34)37(28)32(41)20-36-19-27(23(4)38)26-16-24(14-13-22(2)3)15-25(33(26)36)11-9-7-8-10-12-31(40)35(5)21-34;1-6-27(37)26-15-32-16-28(32)35(26)30(39)18-34-17-25(21(4)36)24-14-23(40-20(2)3)13-22(31(24)34)11-9-7-8-10-12-29(38)33(5)19-32;1-6-27(37)26-15-32-16-28(32)35(26)30(39)18-34-17-25(21(4)36)24-14-23(20(2)3)13-22(31(24)34)11-9-7-8-10-12-29(38)33(5)19-32;1-5-25(35)24-14-30-15-26(30)33(24)28(37)17-32-16-23(20(3)34)22-13-19(2)12-21(29(22)32)10-8-6-7-9-11-27(36)31(4)18-30/h7,9,15-16,19,22,28,30H,6,8,10-14,17-18,20-21H2,1-5H3;7,9,13-14,17,20,26,28H,6,8,10-12,15-16,18-19H2,1-5H3;7,9,13-14,17,20,26,28H,6,8,10-12,15-16,18-19H2,1-5H3;6,8,12-13,16,24,26H,5,7,9-11,14-15,17-18H2,1-4H3/b3*9-7+;8-6+/t28-,30+,34-;2*26-,28+,32-;24-,26+,30-/m0000/s1
• InChIKey: GWEZUAUNGATESP-JRCTZLOXSA-N
• XLogP: 19.50
• TPSA: 327.99 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2142.79
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?

The IUPAC name of (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione (CID 167578626) is (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione.

What is the SMILES notation for (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?

The canonical SMILES for (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione is CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(C(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3.CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(C)cc(c21)C/C=C/CCCC(=O)N(C)C3.CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(CCC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3.CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(OC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3.

What is the InChIKey of (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?

The InChIKey is GWEZUAUNGATESP-JRCTZLOXSA-N. The full InChI is InChI=1S/C34H45N3O4.C32H41N3O5.C32H41N3O4.C30H37N3O4/c1-6-29(39)28-17-34-18-30(34)37(28)32(41)20-36-19-27(23(4)38)26-16-24(14-13-22(2)3)15-25(33(26)36)11-9-7-8-10-12-31(40)35(5)21-34;1-6-27(37)26-15-32-16-28(32)35(26)30(39)18-34-17-25(21(4)36)24-14-23(40-20(2)3)13-22(31(24)34)11-9-7-8-10-12-29(38)33(5)19-32;1-6-27(37)26-15-32-16-28(32)35(26)30(39)18-34-17-25(21(4)36)24-14-23(20(2)3)13-22(31(24)34)11-9-7-8-10-12-29(38)33(5)19-32;1-5-25(35)24-14-30-15-26(30)33(24)28(37)17-32-16-23(20(3)34)22-13-19(2)12-21(29(22)32)10-8-6-7-9-11-27(36)31(4)18-30/h7,9,15-16,19,22,28,30H,6,8,10-14,17-18,20-21H2,1-5H3;7,9,13-14,17,20,26,28H,6,8,10-12,15-16,18-19H2,1-5H3;7,9,13-14,17,20,26,28H,6,8,10-12,15-16,18-19H2,1-5H3;6,8,12-13,16,24,26H,5,7,9-11,14-15,17-18H2,1-4H3/b3*9-7+;8-6+/t28-,30+,34-;2*26-,28+,32-;24-,26+,30-/m0000/s1.

What are the key properties of (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione?

(1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione has a molecular weight of 2142.79 g/mol, XLogP of 19.50, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8E,22R,25S)-16-acetyl-3,13-dimethyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione is sourced from PubChem (CID 167578626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).