methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate

C42H49N3O7 — CID 71261106

IUPACmethyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(O)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C42H49N3O7/c1-22(2)11-10-16-40(8)17-15-25-33(46)29-31-30-32(45-20-19-43-38(45)44-31)27-21-28-39(6,7)52-41(36(27)47,18-14-24(5)37(48)49-9)42(28,30)51-35(29)26(34(25)50-40)13-12-23(3)4/h11-12,14-15,17,19-20,27-28,32,46H,10,13,16,18,21H2,1-9H3,(H,43,44)/b24-14-
InChIKeyUXRGYXHNQPMQAQ-OYKKKHCWSA-N
MW707.87 g/mol
LogP7.79
Rot. Bonds8

About methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate

methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate (PubChem CID 71261106) has the molecular formula C42H49N3O7 and a molecular weight of 707.87 g/mol. Its IUPAC name is methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate
PubChem CID71261106
Molecular FormulaC42H49N3O7
Molecular Weight707.87 g/mol
Exact Mass707.36
IUPAC Namemethyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(O)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C42H49N3O7/c1-22(2)11-10-16-40(8)17-15-25-33(46)29-31-30-32(45-20-19-43-38(45)44-31)27-21-28-39(6,7)52-41(36(27)47,18-14-24(5)37(48)49-9)42(28,30)51-35(29)26(34(25)50-40)13-12-23(3)4/h11-12,14-15,17,19-20,27-28,32,46H,10,13,16,18,21H2,1-9H3,(H,43,44)/b24-14-
InChIKeyUXRGYXHNQPMQAQ-OYKKKHCWSA-N
XLogP7.79
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate (CID 71261106) is methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(O)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate?
The InChIKey is UXRGYXHNQPMQAQ-OYKKKHCWSA-N. The full InChI is InChI=1S/C42H49N3O7/c1-22(2)11-10-16-40(8)17-15-25-33(46)29-31-30-32(45-20-19-43-38(45)44-31)27-21-28-39(6,7)52-41(36(27)47,18-14-24(5)37(48)49-9)42(28,30)51-35(29)26(34(25)50-40)13-12-23(3)4/h11-12,14-15,17,19-20,27-28,32,46H,10,13,16,18,21H2,1-9H3,(H,43,44)/b24-14-.
What are the key properties of methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 707.87 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[17-hydroxy-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16(25),17,19,23-heptaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).