methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate

C42H48N2O8 — CID 71261104

About methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate (PubChem CID 71261104) has the molecular formula C42H48N2O8 and a molecular weight of 708.85 g/mol. Its IUPAC name is methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
• PubChem CID: 71261104
• Molecular Formula: C42H48N2O8
• Molecular Weight: 708.85 g/mol
• Exact Mass: 708.34
• IUPAC Name: methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)OC4=C1C32Oc1c(CC=C(C)C)c2c(c(O)c14)C=CC(C)(CCC=C(C)C)O2
• InChI: InChI=1S/C42H48N2O8/c1-21(2)11-10-16-40(8)17-15-24-32(45)30-34(25(33(24)50-40)13-12-22(3)4)51-42-28-19-26(29-27(20-43)37(44)49-35(30)31(29)42)36(46)41(42,52-39(28,6)7)18-14-23(5)38(47)48-9/h11-12,14-15,17,26,28-29,45H,10,13,16,18-19,44H2,1-9H3/b23-14-
• InChIKey: UVCZVIPYOZHPGJ-UCQKPKSFSA-N
• XLogP: 7.27
• TPSA: 150.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.85
LogP ≤ 5	7.27
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-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate (CID 71261104) is methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)OC4=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-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?

The InChIKey is UVCZVIPYOZHPGJ-UCQKPKSFSA-N. The full InChI is InChI=1S/C42H48N2O8/c1-21(2)11-10-16-40(8)17-15-24-32(45)30-34(25(33(24)50-40)13-12-22(3)4)51-42-28-19-26(29-27(20-43)37(44)49-35(30)31(29)42)36(46)41(42,52-39(28,6)7)18-14-23(5)38(47)48-9/h11-12,14-15,17,26,28-29,45H,10,13,16,18-19,44H2,1-9H3/b23-14-.

What are the key properties of methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?

methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate has a molecular weight of 708.85 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,14,21-tetraoxaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).