methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate

C44H51N3O9 — CID 71261193

IUPACmethyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)c1)C1C(=O)c4c(c(CC=C(C)C)c5c6c4OC(=O)CC6=CC(C)(CCC=C(C)C)O5)OC132
InChIInChI=1S/C44H51N3O9/c1-22(2)11-10-15-42(8)19-25-17-30(48)53-38-31(25)36(54-42)26(13-12-23(3)4)37-32(38)35(49)33-34(47-20-29(45)46-21-47)27-18-28-41(6,7)56-43(39(27)50,44(28,33)55-37)16-14-24(5)40(51)52-9/h11-12,14,19-21,27-28,33-34H,10,13,15-18,45H2,1-9H3/b24-14-
InChIKeyCZZTUFQPMIRUCQ-OYKKKHCWSA-N
MW765.90 g/mol
LogP7.01
Rot. Bonds9

About methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate

methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate (PubChem CID 71261193) has the molecular formula C44H51N3O9 and a molecular weight of 765.90 g/mol. Its IUPAC name is methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate
PubChem CID71261193
Molecular FormulaC44H51N3O9
Molecular Weight765.90 g/mol
Exact Mass765.36
IUPAC Namemethyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)c1)C1C(=O)c4c(c(CC=C(C)C)c5c6c4OC(=O)CC6=CC(C)(CCC=C(C)C)O5)OC132
InChIInChI=1S/C44H51N3O9/c1-22(2)11-10-15-42(8)19-25-17-30(48)53-38-31(25)36(54-42)26(13-12-23(3)4)37-32(38)35(49)33-34(47-20-29(45)46-21-47)27-18-28-41(6,7)56-43(39(27)50,44(28,33)55-37)16-14-24(5)40(51)52-9/h11-12,14,19-21,27-28,33-34H,10,13,15-18,45H2,1-9H3/b24-14-
InChIKeyCZZTUFQPMIRUCQ-OYKKKHCWSA-N
XLogP7.01
TPSA158.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.90
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate (CID 71261193) is methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)c1)C1C(=O)c4c(c(CC=C(C)C)c5c6c4OC(=O)CC6=CC(C)(CCC=C(C)C)O5)OC132.
What is the InChIKey of methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate?
The InChIKey is CZZTUFQPMIRUCQ-OYKKKHCWSA-N. The full InChI is InChI=1S/C44H51N3O9/c1-22(2)11-10-15-42(8)19-25-17-30(48)53-38-31(25)36(54-42)26(13-12-23(3)4)37-32(38)35(49)33-34(47-20-29(45)46-21-47)27-18-28-41(6,7)56-43(39(27)50,44(28,33)55-37)16-14-24(5)40(51)52-9/h11-12,14,19-21,27-28,33-34H,10,13,15-18,45H2,1-9H3/b24-14-.
What are the key properties of methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate has a molecular weight of 765.90 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[5-(4-aminoimidazol-1-yl)-10,10,18-trimethyl-15-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-3,7,22-trioxo-9,13,17,23-tetraoxaheptacyclo[14.7.1.16,11.02,14.04,12.08,12.020,24]pentacosa-1(24),2(14),15,19-tetraen-8-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).