methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate

C50H56N2O8 — CID 71261114

About methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate

methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate (PubChem CID 71261114) has the molecular formula C50H56N2O8 and a molecular weight of 813.00 g/mol. Its IUPAC name is methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate
• PubChem CID: 71261114
• Molecular Formula: C50H56N2O8
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.40
• IUPAC Name: methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O)c14)C=CC(C)(CCC=C(C)C)O2
• InChI: InChI=1S/C50H56N2O8/c1-26(2)13-12-20-48(8)21-19-31-42(54)37-40-38-35(36-39(52(40)24-23-51)29-14-10-11-15-30(29)41(36)53)33-25-34-47(6,7)60-49(45(33)55,22-18-28(5)46(56)57-9)50(34,38)59-44(37)32(43(31)58-48)17-16-27(3)4/h10-11,13-16,18-19,21,33-35,54H,12,17,20,22-25,51H2,1-9H3/b28-18-
• InChIKey: AGNXFWWPERCCJX-VEILYXNESA-N
• XLogP: 8.43
• TPSA: 137.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.00
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate (CID 71261114) is methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O)c14)C=CC(C)(CCC=C(C)C)O2.

What is the InChIKey of methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate?

The InChIKey is AGNXFWWPERCCJX-VEILYXNESA-N. The full InChI is InChI=1S/C50H56N2O8/c1-26(2)13-12-20-48(8)21-19-31-42(54)37-40-38-35(36-39(52(40)24-23-51)29-14-10-11-15-30(29)41(36)53)33-25-34-47(6,7)60-49(45(33)55,22-18-28(5)46(56)57-9)50(34,38)59-44(37)32(43(31)58-48)17-16-27(3)4/h10-11,13-16,18-19,21,33-35,54H,12,17,20,22-25,51H2,1-9H3/b28-18-.

What are the key properties of methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate?

methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 813.00 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-4-[18-(2-aminoethyl)-21-hydroxy-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-9(17),11,13,15,19(31),20(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).