(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one

C116H152N16O17 — CID 167639708

About (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one

(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one (PubChem CID 167639708) has the molecular formula C116H152N16O17 and a molecular weight of 2042.59 g/mol. Its IUPAC name is (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one.

Molecular Properties

• Compound Name: (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one
• PubChem CID: 167639708
• Molecular Formula: C116H152N16O17
• Molecular Weight: 2042.59 g/mol
• Exact Mass: 2041.15
• IUPAC Name: (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one
• SMILES: CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(C(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(CCC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(OC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C31H42N4O4.C29H38N4O5.C29H38N4O4.C27H34N4O4/c1-5-26(37)25-15-31-16-27(31)35(25)28(38)18-34-30-23(17-32-11-7-6-8-12-39-19-31)13-22(10-9-20(2)3)14-24(30)29(33-34)21(4)36;1-5-24(35)23-13-29-14-25(29)33(23)26(36)16-32-28-20(15-30-9-7-6-8-10-37-17-29)11-21(38-18(2)3)12-22(28)27(31-32)19(4)34;1-5-24(35)23-13-29-14-25(29)33(23)26(36)16-32-28-21(15-30-9-7-6-8-10-37-17-29)11-20(18(2)3)12-22(28)27(31-32)19(4)34;1-4-22(33)21-12-27-13-23(27)31(21)24(34)15-30-26-19(14-28-8-6-5-7-9-35-16-27)10-17(2)11-20(26)25(29-30)18(3)32/h6,8,13-14,20,25,27,32H,5,7,9-12,15-19H2,1-4H3;6,8,11-12,18,23,25,30H,5,7,9-10,13-17H2,1-4H3;6,8,11-12,18,23,25,30H,5,7,9-10,13-17H2,1-4H3;5,7,10-11,21,23,28H,4,6,8-9,12-16H2,1-3H3/b3*8-6-;7-5-/t25-,27+,31-;2*23-,25+,29-;21-,23+,27-/m0000/s1
• InChIKey: OZNBXFQOYVWCOZ-VWHBQJBDSA-N
• XLogP: 14.38
• TPSA: 383.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.59
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one?

The IUPAC name of (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one (CID 167639708) is (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one.

What is the SMILES notation for (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one?

The canonical SMILES for (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one is CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(C(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(CCC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(OC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one?

The InChIKey is OZNBXFQOYVWCOZ-VWHBQJBDSA-N. The full InChI is InChI=1S/C31H42N4O4.C29H38N4O5.C29H38N4O4.C27H34N4O4/c1-5-26(37)25-15-31-16-27(31)35(25)28(38)18-34-30-23(17-32-11-7-6-8-12-39-19-31)13-22(10-9-20(2)3)14-24(30)29(33-34)21(4)36;1-5-24(35)23-13-29-14-25(29)33(23)26(36)16-32-28-20(15-30-9-7-6-8-10-37-17-29)11-21(38-18(2)3)12-22(28)27(31-32)19(4)34;1-5-24(35)23-13-29-14-25(29)33(23)26(36)16-32-28-21(15-30-9-7-6-8-10-37-17-29)11-20(18(2)3)12-22(28)27(31-32)19(4)34;1-4-22(33)21-12-27-13-23(27)31(21)24(34)15-30-26-19(14-28-8-6-5-7-9-35-16-27)10-17(2)11-20(26)25(29-30)18(3)32/h6,8,13-14,20,25,27,32H,5,7,9-12,15-19H2,1-4H3;6,8,11-12,18,23,25,30H,5,7,9-10,13-17H2,1-4H3;6,8,11-12,18,23,25,30H,5,7,9-10,13-17H2,1-4H3;5,7,10-11,21,23,28H,4,6,8-9,12-16H2,1-3H3/b3*8-6-;7-5-/t25-,27+,31-;2*23-,25+,29-;21-,23+,27-/m0000/s1.

What are the key properties of (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one?

(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one has a molecular weight of 2042.59 g/mol, XLogP of 14.38, 18 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one;(1S,5Z,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-5,11(26),12,14,16-pentaen-20-one is sourced from PubChem (CID 167639708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).