methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

C48H54NO17P3 — CID 123255167

About methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (PubChem CID 123255167) has the molecular formula C48H54NO17P3 and a molecular weight of 1009.87 g/mol. Its IUPAC name is methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
• PubChem CID: 123255167
• Molecular Formula: C48H54NO17P3
• Molecular Weight: 1009.87 g/mol
• Exact Mass: 1009.26
• IUPAC Name: methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(N=C5c6ccccc6C(=O)C51)c1c(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C48H54NO17P3/c1-24(2)13-12-20-46(8)21-19-30-40(61-46)29(17-16-25(3)4)41-35(42(30)63-68(56,57)66-69(58,59)65-67(53,54)55)38-36-33(34-37(49-38)27-14-10-11-15-28(27)39(34)50)31-23-32-45(6,7)64-47(43(31)51,48(32,36)62-41)22-18-26(5)44(52)60-9/h10-11,13-16,18-19,21,31-34H,12,17,20,22-23H2,1-9H3,(H,56,57)(H,58,59)(H2,53,54,55)
• InChIKey: MZUFLZIEAODVGH-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 260.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.87
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_B(1)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (CID 123255167) is methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(N=C5c6ccccc6C(=O)C51)c1c(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5.

What is the InChIKey of methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?

The InChIKey is MZUFLZIEAODVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54NO17P3/c1-24(2)13-12-20-46(8)21-19-30-40(61-46)29(17-16-25(3)4)41-35(42(30)63-68(56,57)66-69(58,59)65-67(53,54)55)38-36-33(34-37(49-38)27-14-10-11-15-28(27)39(34)50)31-23-32-45(6,7)64-47(43(31)51,48(32,36)62-41)22-18-26(5)44(52)60-9/h10-11,13-16,18-19,21,31-34H,12,17,20,22-23H2,1-9H3,(H,56,57)(H,58,59)(H2,53,54,55).

What are the key properties of methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?

methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 1009.87 g/mol, XLogP of 8.86, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 123255167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).