(1S,5Z,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaen-20-one

C120H156N12O17 — CID 167571607

About (1S,5Z,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaen-20-one (PubChem CID 167571607) has the molecular formula C120H156N12O17 and a molecular weight of 2038.63 g/mol. Its IUPAC name is (1S,5Z,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaen-20-one
• PubChem CID: 167571607
• Molecular Formula: C120H156N12O17
• Molecular Weight: 2038.63 g/mol
• Exact Mass: 2037.17
• IUPAC Name: (1S,5Z,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(CCC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(OC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C32H43N3O4.C30H39N3O5.C30H39N3O4.C28H35N3O4/c1-5-28(37)27-15-32-16-29(32)35(27)30(38)19-34-18-26(22(4)36)25-14-23(10-9-21(2)3)13-24(31(25)34)17-33-11-7-6-8-12-39-20-32;1-5-26(35)25-13-30-14-27(30)33(25)28(36)17-32-16-24(20(4)34)23-12-22(38-19(2)3)11-21(29(23)32)15-31-9-7-6-8-10-37-18-30;1-5-26(35)25-13-30-14-27(30)33(25)28(36)17-32-16-24(20(4)34)23-12-21(19(2)3)11-22(29(23)32)15-31-9-7-6-8-10-37-18-30;1-4-24(33)23-12-28-13-25(28)31(23)26(34)16-30-15-22(19(3)32)21-11-18(2)10-20(27(21)30)14-29-8-6-5-7-9-35-17-28/h6,8,13-14,18,21,27,29,33H,5,7,9-12,15-17,19-20H2,1-4H3;6,8,11-12,16,19,25,27,31H,5,7,9-10,13-15,17-18H2,1-4H3;6,8,11-12,16,19,25,27,31H,5,7,9-10,13-15,17-18H2,1-4H3;5,7,10-11,15,23,25,29H,4,6,8-9,12-14,16-17H2,1-3H3/b3*8-6-;7-5-/t27-,29+,32-;2*25-,27+,30-;23-,25+,28-/m0000/s1
• InChIKey: FZDNKYYASYGYGE-FBPGFBRHSA-N
• XLogP: 16.80
• TPSA: 331.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.63
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaen-20-one (CID 167571607) is (1S,5Z,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(CCC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COC/C=C\CCNCc4cc(OC(C)C)cc5c(C(C)=O)cn(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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaen-20-one?

The InChIKey is FZDNKYYASYGYGE-FBPGFBRHSA-N. The full InChI is InChI=1S/C32H43N3O4.C30H39N3O5.C30H39N3O4.C28H35N3O4/c1-5-28(37)27-15-32-16-29(32)35(27)30(38)19-34-18-26(22(4)36)25-14-23(10-9-21(2)3)13-24(31(25)34)17-33-11-7-6-8-12-39-20-32;1-5-26(35)25-13-30-14-27(30)33(25)28(36)17-32-16-24(20(4)34)23-12-22(38-19(2)3)11-21(29(23)32)15-31-9-7-6-8-10-37-18-30;1-5-26(35)25-13-30-14-27(30)33(25)28(36)17-32-16-24(20(4)34)23-12-21(19(2)3)11-22(29(23)32)15-31-9-7-6-8-10-37-18-30;1-4-24(33)23-12-28-13-25(28)31(23)26(34)16-30-15-22(19(3)32)21-11-18(2)10-20(27(21)30)14-29-8-6-5-7-9-35-17-28/h6,8,13-14,18,21,27,29,33H,5,7,9-12,15-17,19-20H2,1-4H3;6,8,11-12,16,19,25,27,31H,5,7,9-10,13-15,17-18H2,1-4H3;6,8,11-12,16,19,25,27,31H,5,7,9-10,13-15,17-18H2,1-4H3;5,7,10-11,15,23,25,29H,4,6,8-9,12-14,16-17H2,1-3H3/b3*8-6-;7-5-/t27-,29+,32-;2*25-,27+,30-;23-,25+,28-/m0000/s1.

What are the key properties of (1S,5Z,22R,25S)-16-acetyl-13-(3-methylbutyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaen-20-one has a molecular weight of 2038.63 g/mol, XLogP of 16.80, 18 rotatable bonds, 4 hydrogen bond donors, and 25 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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[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-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11(26),12,14,16-pentaen-20-one is sourced from PubChem (CID 167571607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).