[(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate

C46H67ClN8O14 — CID 121265205

About [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate

[(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate (PubChem CID 121265205) has the molecular formula C46H67ClN8O14 and a molecular weight of 991.54 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate
• PubChem CID: 121265205
• Molecular Formula: C46H67ClN8O14
• Molecular Weight: 991.54 g/mol
• Exact Mass: 990.45
• IUPAC Name: [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NN)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C46H67ClN8O14/c1-23-14-12-15-33(66-11)46(64)22-32(67-44(63)52-46)24(2)39-45(7,69-39)34(21-37(58)55(9)30-19-29(18-23)20-31(65-10)38(30)47)68-43(62)28(6)54(8)36(57)17-13-16-35(56)49-25(3)40(59)50-26(4)41(60)51-27(5)42(61)53-48/h12,14-15,19-20,24-28,32-34,39,64H,13,16-18,21-22,48H2,1-11H3,(H,49,56)(H,50,59)(H,51,60)(H,52,63)(H,53,61)/b15-12+,23-14+
• InChIKey: GQZRYBJCJLTBFK-SJGFYETHSA-N
• XLogP: 1.19
• TPSA: 298.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.54
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate?

The IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate (CID 121265205) is [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate.

What is the SMILES notation for [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate?

The canonical SMILES for [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NN)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate?

The InChIKey is GQZRYBJCJLTBFK-SJGFYETHSA-N. The full InChI is InChI=1S/C46H67ClN8O14/c1-23-14-12-15-33(66-11)46(64)22-32(67-44(63)52-46)24(2)39-45(7,69-39)34(21-37(58)55(9)30-19-29(18-23)20-31(65-10)38(30)47)68-43(62)28(6)54(8)36(57)17-13-16-35(56)49-25(3)40(59)50-26(4)41(60)51-27(5)42(61)53-48/h12,14-15,19-20,24-28,32-34,39,64H,13,16-18,21-22,48H2,1-11H3,(H,49,56)(H,50,59)(H,51,60)(H,52,63)(H,53,61)/b15-12+,23-14+.

What are the key properties of [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate?

[(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate has a molecular weight of 991.54 g/mol, XLogP of 1.19, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[[5-[[1-[[1-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]-methylamino]propanoate is sourced from PubChem (CID 121265205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).