methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate

C42H54N4O8 — CID 71261189

About methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate (PubChem CID 71261189) has the molecular formula C42H54N4O8 and a molecular weight of 742.91 g/mol. Its IUPAC name is methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate
• PubChem CID: 71261189
• Molecular Formula: C42H54N4O8
• Molecular Weight: 742.91 g/mol
• Exact Mass: 742.39
• IUPAC Name: methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C(=O)C3C2n1cnc(N)n1)C=CC(C)(CCC=C(C)C)O4
• InChI: InChI=1S/C42H54N4O8/c1-22(2)12-11-17-40(8)18-16-27-34(53-40)26(14-13-23(3)4)36-30(35(27)51-9)33(47)31-32(46-21-44-39(43)45-46)28-20-29(24(5)6)42(31,54-36)41(50,37(28)48)19-15-25(7)38(49)52-10/h12-13,15-16,18,21,24,28-29,31-32,50H,11,14,17,19-20H2,1-10H3,(H2,43,45)/b25-15-
• InChIKey: FYSWHEABBQGELD-MYYYXRDXSA-N
• XLogP: 6.57
• TPSA: 165.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.91
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate (CID 71261189) is methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C(=O)C3C2n1cnc(N)n1)C=CC(C)(CCC=C(C)C)O4.

What is the InChIKey of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?

The InChIKey is FYSWHEABBQGELD-MYYYXRDXSA-N. The full InChI is InChI=1S/C42H54N4O8/c1-22(2)12-11-17-40(8)18-16-27-34(53-40)26(14-13-23(3)4)36-30(35(27)51-9)33(47)31-32(46-21-44-39(43)45-46)28-20-29(24(5)6)42(31,54-36)41(50,37(28)48)19-15-25(7)38(49)52-10/h12-13,15-16,18,21,24,28-29,31-32,50H,11,14,17,19-20H2,1-10H3,(H2,43,45)/b25-15-.

What are the key properties of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?

methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate has a molecular weight of 742.91 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).