methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate

C46H58N4O8 — CID 71261119

IUPACmethyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(OCCNCCO)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C46H58N4O8/c1-26(2)11-10-16-44(8)17-15-30-37(56-44)29(13-12-27(3)4)39-33(38(30)55-24-21-47-20-23-51)35-34-36(50-22-19-48-42(50)49-35)31-25-32-43(6,7)58-45(40(31)52,46(32,34)57-39)18-14-28(5)41(53)54-9/h11-12,14-15,17,19,22,31-32,36,47,51H,10,13,16,18,20-21,23-25H2,1-9H3,(H,48,49)/b28-14-
InChIKeyNNXPGLCEYVEIGR-MUXKCCDJSA-N
MW794.99 g/mol
LogP7.05
Rot. Bonds14

About methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate

methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate (PubChem CID 71261119) has the molecular formula C46H58N4O8 and a molecular weight of 794.99 g/mol. Its IUPAC name is methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate
PubChem CID71261119
Molecular FormulaC46H58N4O8
Molecular Weight794.99 g/mol
Exact Mass794.43
IUPAC Namemethyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(OCCNCCO)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C46H58N4O8/c1-26(2)11-10-16-44(8)17-15-30-37(56-44)29(13-12-27(3)4)39-33(38(30)55-24-21-47-20-23-51)35-34-36(50-22-19-48-42(50)49-35)31-25-32-43(6,7)58-45(40(31)52,46(32,34)57-39)18-14-28(5)41(53)54-9/h11-12,14-15,17,19,22,31-32,36,47,51H,10,13,16,18,20-21,23-25H2,1-9H3,(H,48,49)/b28-14-
InChIKeyNNXPGLCEYVEIGR-MUXKCCDJSA-N
XLogP7.05
TPSA142.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.99
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-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-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate (CID 71261119) is methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(OCCNCCO)c5c(c(CC=C(C)C)c1OC432)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate?
The InChIKey is NNXPGLCEYVEIGR-MUXKCCDJSA-N. The full InChI is InChI=1S/C46H58N4O8/c1-26(2)11-10-16-44(8)17-15-30-37(56-44)29(13-12-27(3)4)39-33(38(30)55-24-21-47-20-23-51)35-34-36(50-22-19-48-42(50)49-35)31-25-32-43(6,7)58-45(40(31)52,46(32,34)57-39)18-14-28(5)41(53)54-9/h11-12,14-15,17,19,22,31-32,36,47,51H,10,13,16,18,20-21,23-25H2,1-9H3,(H,48,49)/b28-14-.
What are the key properties of methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 794.99 g/mol, XLogP of 7.05, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[17-[2-(2-hydroxyethylamino)ethoxy]-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),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).