methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

C55H66N2O9 — CID 71261215

IUPACmethyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCCC45c4c(OCCNCCO)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
InChIInChI=1S/C55H66N2O9/c1-31(2)14-12-21-52(8)23-20-37-45(64-52)36(18-17-32(3)4)47-42(46(37)63-29-26-56-25-28-58)53-22-13-27-57(53)43-34-15-10-11-16-35(34)44(59)41(43)40-38-30-39-51(6,7)66-54(49(38)60,55(39,65-47)48(40)53)24-19-33(5)50(61)62-9/h10-11,14-17,19-20,23,38-40,48,56,58H,12-13,18,21-22,24-30H2,1-9H3/b33-19-
InChIKeyFDJSHWAXUCYFDN-APTWKGOFSA-N
MW899.14 g/mol
LogP8.62
Rot. Bonds14

About methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (PubChem CID 71261215) has the molecular formula C55H66N2O9 and a molecular weight of 899.14 g/mol. Its IUPAC name is methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
PubChem CID71261215
Molecular FormulaC55H66N2O9
Molecular Weight899.14 g/mol
Exact Mass898.48
IUPAC Namemethyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCCC45c4c(OCCNCCO)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
InChIInChI=1S/C55H66N2O9/c1-31(2)14-12-21-52(8)23-20-37-45(64-52)36(18-17-32(3)4)47-42(46(37)63-29-26-56-25-28-58)53-22-13-27-57(53)43-34-15-10-11-16-35(34)44(59)41(43)40-38-30-39-51(6,7)66-54(49(38)60,55(39,65-47)48(40)53)24-19-33(5)50(61)62-9/h10-11,14-17,19-20,23,38-40,48,56,58H,12-13,18,21-22,24-30H2,1-9H3/b33-19-
InChIKeyFDJSHWAXUCYFDN-APTWKGOFSA-N
XLogP8.62
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.14
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (CID 71261215) is methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCCC45c4c(OCCNCCO)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6.
What is the InChIKey of methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?
The InChIKey is FDJSHWAXUCYFDN-APTWKGOFSA-N. The full InChI is InChI=1S/C55H66N2O9/c1-31(2)14-12-21-52(8)23-20-37-45(64-52)36(18-17-32(3)4)47-42(46(37)63-29-26-56-25-28-58)53-22-13-27-57(53)43-34-15-10-11-16-35(34)44(59)41(43)40-38-30-39-51(6,7)66-54(49(38)60,55(39,65-47)48(40)53)24-19-33(5)50(61)62-9/h10-11,14-17,19-20,23,38-40,48,56,58H,12-13,18,21-22,24-30H2,1-9H3/b33-19-.
What are the key properties of methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate has a molecular weight of 899.14 g/mol, XLogP of 8.62, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[3-[2-(2-hydroxyethylamino)ethoxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30-azadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).