(1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C124H168N16O17 — CID 167579968

About (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167579968) has the molecular formula C124H168N16O17 and a molecular weight of 2154.80 g/mol. Its IUPAC name is (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

• Compound Name: (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• PubChem CID: 167579968
• Molecular Formula: C124H168N16O17
• Molecular Weight: 2154.80 g/mol
• Exact Mass: 2153.28
• IUPAC Name: (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[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@]23CNC(=O)C[C@H](C)CCCCc4cc(C(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)C[C@H](C)CCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)C[C@H](C)CCCCc4cc(CCC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)C[C@H](C)CCCCc4cc(OC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C33H46N4O4.C31H42N4O5.C31H42N4O4.C29H38N4O4/c1-6-27(39)26-16-33-17-28(33)37(26)30(41)18-36-32-24(10-8-7-9-21(4)13-29(40)34-19-33)14-23(12-11-20(2)3)15-25(32)31(35-36)22(5)38;1-6-25(37)24-14-31-15-26(31)35(24)28(39)16-34-30-21(10-8-7-9-19(4)11-27(38)32-17-31)12-22(40-18(2)3)13-23(30)29(33-34)20(5)36;1-6-25(37)24-14-31-15-26(31)35(24)28(39)16-34-30-21(10-8-7-9-19(4)11-27(38)32-17-31)12-22(18(2)3)13-23(30)29(33-34)20(5)36;1-5-23(35)22-13-29-14-24(29)33(22)26(37)15-32-28-20(9-7-6-8-17(2)12-25(36)30-16-29)10-18(3)11-21(28)27(31-32)19(4)34/h14-15,20-21,26,28H,6-13,16-19H2,1-5H3,(H,34,40);12-13,18-19,24,26H,6-11,14-17H2,1-5H3,(H,32,38);12-13,18-19,24,26H,6-11,14-17H2,1-5H3,(H,32,38);10-11,17,22,24H,5-9,12-16H2,1-4H3,(H,30,36)/t21-,26+,28-,33+;2*19-,24+,26-,31+;17-,22+,24-,29+/m1111/s1
• InChIKey: HBBRHFHKNMRMRA-FFMIWXSPSA-N
• XLogP: 17.59
• TPSA: 414.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2154.80
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The IUPAC name of (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167579968) is (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[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,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The canonical SMILES for (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[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@]23CNC(=O)C[C@H](C)CCCCc4cc(C(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)C[C@H](C)CCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)C[C@H](C)CCCCc4cc(CCC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)C[C@H](C)CCCCc4cc(OC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The InChIKey is HBBRHFHKNMRMRA-FFMIWXSPSA-N. The full InChI is InChI=1S/C33H46N4O4.C31H42N4O5.C31H42N4O4.C29H38N4O4/c1-6-27(39)26-16-33-17-28(33)37(26)30(41)18-36-32-24(10-8-7-9-21(4)13-29(40)34-19-33)14-23(12-11-20(2)3)15-25(32)31(35-36)22(5)38;1-6-25(37)24-14-31-15-26(31)35(24)28(39)16-34-30-21(10-8-7-9-19(4)11-27(38)32-17-31)12-22(40-18(2)3)13-23(30)29(33-34)20(5)36;1-6-25(37)24-14-31-15-26(31)35(24)28(39)16-34-30-21(10-8-7-9-19(4)11-27(38)32-17-31)12-22(18(2)3)13-23(30)29(33-34)20(5)36;1-5-23(35)22-13-29-14-24(29)33(22)26(37)15-32-28-20(9-7-6-8-17(2)12-25(36)30-16-29)10-18(3)11-21(28)27(31-32)19(4)34/h14-15,20-21,26,28H,6-13,16-19H2,1-5H3,(H,34,40);12-13,18-19,24,26H,6-11,14-17H2,1-5H3,(H,32,38);12-13,18-19,24,26H,6-11,14-17H2,1-5H3,(H,32,38);10-11,17,22,24H,5-9,12-16H2,1-4H3,(H,30,36)/t21-,26+,28-,33+;2*19-,24+,26-,31+;17-,22+,24-,29+/m1111/s1.

What are the key properties of (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

(1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 2154.80 g/mol, XLogP of 17.59, 18 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,22R,25S)-16-acetyl-6,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-13-(3-methylbutyl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yloxy-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-propan-2-yl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167579968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).