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

C124H172N12O13 — CID 167535874

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

(1R,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (PubChem CID 167535874) has the molecular formula C124H172N12O13 and a molecular weight of 2038.81 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.

Molecular Properties

• Compound Name: (1R,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
• PubChem CID: 167535874
• Molecular Formula: C124H172N12O13
• Molecular Weight: 2038.81 g/mol
• Exact Mass: 2037.32
• IUPAC Name: (1R,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
• SMILES: CCC(=O)[C@@H]1C[C@]23CNCCCCCCCc4cc(C(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNCCCCCCCc4cc(C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNCCCCCCCc4cc(CCC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNCCCCCCCc4cc(OC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C33H47N3O3.C31H43N3O4.C31H43N3O3.C29H39N3O3/c1-5-29(38)28-17-33-18-30(33)36(28)31(39)20-35-19-27(23(4)37)26-16-24(13-12-22(2)3)15-25(32(26)35)11-9-7-6-8-10-14-34-21-33;1-5-27(36)26-15-31-16-28(31)34(26)29(37)18-33-17-25(21(4)35)24-14-23(38-20(2)3)13-22(30(24)33)11-9-7-6-8-10-12-32-19-31;1-5-27(36)26-15-31-16-28(31)34(26)29(37)18-33-17-25(21(4)35)24-14-23(20(2)3)13-22(30(24)33)11-9-7-6-8-10-12-32-19-31;1-4-25(34)24-14-29-15-26(29)32(24)27(35)17-31-16-23(20(3)33)22-13-19(2)12-21(28(22)31)10-8-6-5-7-9-11-30-18-29/h15-16,19,22,28,30,34H,5-14,17-18,20-21H2,1-4H3;13-14,17,20,26,28,32H,5-12,15-16,18-19H2,1-4H3;13-14,17,20,26,28,32H,5-12,15-16,18-19H2,1-4H3;12-13,16,24,26,30H,4-11,14-15,17-18H2,1-3H3/t28-,30+,33-;2*26-,28+,31-;24-,26+,29-/m0000/s1
• InChIKey: AOCHZFYETYIYCS-YAVGMJNBSA-N
• XLogP: 20.92
• TPSA: 294.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.81
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of (1R,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (CID 167535874) is (1R,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.

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

The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is CCC(=O)[C@@H]1C[C@]23CNCCCCCCCc4cc(C(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNCCCCCCCc4cc(C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNCCCCCCCc4cc(CCC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNCCCCCCCc4cc(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-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?

The InChIKey is AOCHZFYETYIYCS-YAVGMJNBSA-N. The full InChI is InChI=1S/C33H47N3O3.C31H43N3O4.C31H43N3O3.C29H39N3O3/c1-5-29(38)28-17-33-18-30(33)36(28)31(39)20-35-19-27(23(4)37)26-16-24(13-12-22(2)3)15-25(32(26)35)11-9-7-6-8-10-14-34-21-33;1-5-27(36)26-15-31-16-28(31)34(26)29(37)18-33-17-25(21(4)35)24-14-23(38-20(2)3)13-22(30(24)33)11-9-7-6-8-10-12-32-19-31;1-5-27(36)26-15-31-16-28(31)34(26)29(37)18-33-17-25(21(4)35)24-14-23(20(2)3)13-22(30(24)33)11-9-7-6-8-10-12-32-19-31;1-4-25(34)24-14-29-15-26(29)32(24)27(35)17-31-16-23(20(3)33)22-13-19(2)12-21(28(22)31)10-8-6-5-7-9-11-30-18-29/h15-16,19,22,28,30,34H,5-14,17-18,20-21H2,1-4H3;13-14,17,20,26,28,32H,5-12,15-16,18-19H2,1-4H3;13-14,17,20,26,28,32H,5-12,15-16,18-19H2,1-4H3;12-13,16,24,26,30H,4-11,14-15,17-18H2,1-3H3/t28-,30+,33-;2*26-,28+,31-;24-,26+,29-/m0000/s1.

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

(1R,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one has a molecular weight of 2038.81 g/mol, XLogP of 20.92, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is sourced from PubChem (CID 167535874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).