methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

C50H59N2O17P3 — CID 46850044

About methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (PubChem CID 46850044) has the molecular formula C50H59N2O17P3 and a molecular weight of 1052.94 g/mol. Its IUPAC name is methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
• PubChem CID: 46850044
• Molecular Formula: C50H59N2O17P3
• Molecular Weight: 1052.94 g/mol
• Exact Mass: 1052.30
• IUPAC Name: methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
• InChI: InChI=1S/C50H59N2O17P3/c1-26(2)13-12-20-47(8)21-19-32-40(64-47)31(17-16-27(3)4)41-37(42(32)66-71(59,60)69-72(61,62)68-70(56,57)58)50-43-35(36-38(52(50)24-23-51-50)29-14-10-11-15-30(29)39(36)53)33-25-34-46(6,7)67-48(44(33)54,49(34,43)65-41)22-18-28(5)45(55)63-9/h10-11,13-16,18-19,21,33-35,43,51H,12,17,20,22-25H2,1-9H3,(H,59,60)(H,61,62)(H2,56,57,58)/b28-18-
• InChIKey: MHJQVSJECHWPNV-VEILYXNESA-N
• XLogP: 8.13
• TPSA: 263.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.94
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (CID 46850044) is methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6.

What is the InChIKey of methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

The InChIKey is MHJQVSJECHWPNV-VEILYXNESA-N. The full InChI is InChI=1S/C50H59N2O17P3/c1-26(2)13-12-20-47(8)21-19-32-40(64-47)31(17-16-27(3)4)41-37(42(32)66-71(59,60)69-72(61,62)68-70(56,57)58)50-43-35(36-38(52(50)24-23-51-50)29-14-10-11-15-30(29)39(36)53)33-25-34-46(6,7)67-48(44(33)54,49(34,43)65-41)22-18-28(5)45(55)63-9/h10-11,13-16,18-19,21,33-35,43,51H,12,17,20,22-25H2,1-9H3,(H,59,60)(H,61,62)(H2,56,57,58)/b28-18-.

What are the key properties of methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate has a molecular weight of 1052.94 g/mol, XLogP of 8.13, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-4-[3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 46850044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).