(1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione

C116H152N16O21 — CID 167544044

About (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione

(1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (PubChem CID 167544044) has the molecular formula C116H152N16O21 and a molecular weight of 2106.58 g/mol. Its IUPAC name is (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione.

Molecular Properties

• Compound Name: (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
• PubChem CID: 167544044
• Molecular Formula: C116H152N16O21
• Molecular Weight: 2106.58 g/mol
• Exact Mass: 2105.13
• IUPAC Name: (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
• SMILES: CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(C(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(CCC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(OC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C31H42N4O5.C29H38N4O6.C29H38N4O5.C27H34N4O5/c1-5-25(37)24-14-31-15-26(31)35(24)28(39)17-34-30-22(16-32-27(38)8-6-7-11-40-18-31)12-21(10-9-19(2)3)13-23(30)29(33-34)20(4)36;1-5-23(35)22-12-29-13-24(29)33(22)26(37)15-32-28-19(14-30-25(36)8-6-7-9-38-16-29)10-20(39-17(2)3)11-21(28)27(31-32)18(4)34;1-5-23(35)22-12-29-13-24(29)33(22)26(37)15-32-28-20(14-30-25(36)8-6-7-9-38-16-29)10-19(17(2)3)11-21(28)27(31-32)18(4)34;1-4-21(33)20-11-27-12-22(27)31(20)24(35)14-30-26-18(13-28-23(34)7-5-6-8-36-15-27)9-16(2)10-19(26)25(29-30)17(3)32/h12-13,19,24,26H,5-11,14-18H2,1-4H3,(H,32,38);10-11,17,22,24H,5-9,12-16H2,1-4H3,(H,30,36);10-11,17,22,24H,5-9,12-16H2,1-4H3,(H,30,36);9-10,20,22H,4-8,11-15H2,1-3H3,(H,28,34)/t24-,26+,31-;2*22-,24+,29-;20-,22+,27-/m0000/s1
• InChIKey: BOFZZCBCBQMJRD-KYKBVOEWSA-N
• XLogP: 13.38
• TPSA: 451.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.58
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The IUPAC name of (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (CID 167544044) is (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione.

What is the SMILES notation for (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The canonical SMILES for (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione is CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(C(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(CCC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(OC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The InChIKey is BOFZZCBCBQMJRD-KYKBVOEWSA-N. The full InChI is InChI=1S/C31H42N4O5.C29H38N4O6.C29H38N4O5.C27H34N4O5/c1-5-25(37)24-14-31-15-26(31)35(24)28(39)17-34-30-22(16-32-27(38)8-6-7-11-40-18-31)12-21(10-9-19(2)3)13-23(30)29(33-34)20(4)36;1-5-23(35)22-12-29-13-24(29)33(22)26(37)15-32-28-19(14-30-25(36)8-6-7-9-38-16-29)10-20(39-17(2)3)11-21(28)27(31-32)18(4)34;1-5-23(35)22-12-29-13-24(29)33(22)26(37)15-32-28-20(14-30-25(36)8-6-7-9-38-16-29)10-19(17(2)3)11-21(28)27(31-32)18(4)34;1-4-21(33)20-11-27-12-22(27)31(20)24(35)14-30-26-18(13-28-23(34)7-5-6-8-36-15-27)9-16(2)10-19(26)25(29-30)17(3)32/h12-13,19,24,26H,5-11,14-18H2,1-4H3,(H,32,38);10-11,17,22,24H,5-9,12-16H2,1-4H3,(H,30,36);10-11,17,22,24H,5-9,12-16H2,1-4H3,(H,30,36);9-10,20,22H,4-8,11-15H2,1-3H3,(H,28,34)/t24-,26+,31-;2*22-,24+,29-;20-,22+,27-/m0000/s1.

What are the key properties of (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

(1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione has a molecular weight of 2106.58 g/mol, XLogP of 13.38, 18 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-25-propanoyl-13-propan-2-yloxy-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione is sourced from PubChem (CID 167544044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).