[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate

C49H69ClN6O15 — CID 158967091

About [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate

[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate (PubChem CID 158967091) has the molecular formula C49H69ClN6O15 and a molecular weight of 1017.57 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate
• PubChem CID: 158967091
• Molecular Formula: C49H69ClN6O15
• Molecular Weight: 1017.57 g/mol
• Exact Mass: 1016.45
• IUPAC Name: [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate
• SMILES: C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)N(C)C(=O)COCC(=O)CCC(=O)NCC(=O)CCC(=O)NCCCC(=O)CON)CC(=O)N(C)c2cc(cc(C)c2Cl)C1
• InChI: InChI=1S/C49H69ClN6O15/c1-28-11-9-12-30(3)49(66)23-38(69-47(65)54-49)31(4)45-48(6,71-45)39(22-42(62)56(8)37-21-33(19-28)20-29(2)44(37)50)70-46(64)32(5)55(7)43(63)27-67-25-36(59)15-17-41(61)53-24-34(57)14-16-40(60)52-18-10-13-35(58)26-68-51/h9,11-12,20-21,30-32,38-39,45,66H,10,13-19,22-27,51H2,1-8H3,(H,52,60)(H,53,61)(H,54,65)/b12-9+,28-11+
• InChIKey: ISYDMIOEKDDRNM-BPFWJTHMSA-N
• XLogP: 2.62
• TPSA: 291.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate?

The IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate (CID 158967091) is [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate.

What is the SMILES notation for [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate?

The canonical SMILES for [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate is C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)N(C)C(=O)COCC(=O)CCC(=O)NCC(=O)CCC(=O)NCCCC(=O)CON)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.

What is the InChIKey of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate?

The InChIKey is ISYDMIOEKDDRNM-BPFWJTHMSA-N. The full InChI is InChI=1S/C49H69ClN6O15/c1-28-11-9-12-30(3)49(66)23-38(69-47(65)54-49)31(4)45-48(6,71-45)39(22-42(62)56(8)37-21-33(19-28)20-29(2)44(37)50)70-46(64)32(5)55(7)43(63)27-67-25-36(59)15-17-41(61)53-24-34(57)14-16-40(60)52-18-10-13-35(58)26-68-51/h9,11-12,20-21,30-32,38-39,45,66H,10,13-19,22-27,51H2,1-8H3,(H,52,60)(H,53,61)(H,54,65)/b12-9+,28-11+.

What are the key properties of [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate?

[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate has a molecular weight of 1017.57 g/mol, XLogP of 2.62, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-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-[[2-[5-[[5-[(5-aminooxy-4-oxopentyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentoxy]acetyl]-methylamino]propanoate is sourced from PubChem (CID 158967091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).