methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

C45H59N5O9 — CID 78056197

IUPACmethyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(OCCNCCO)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C45H59N5O9/c1-25(2)11-10-16-43(8)17-15-29-36(57-43)28(13-12-26(3)4)38-32(37(29)56-22-20-47-19-21-51)35(52)33-34(50-24-48-41(46)49-50)30-23-31-42(6,7)59-44(39(30)53,45(31,33)58-38)18-14-27(5)40(54)55-9/h11-12,14-15,17,24,30-31,33-34,47,51H,10,13,16,18-23H2,1-9H3,(H2,46,49)
InChIKeyKSBAYXZURNNCGW-UHFFFAOYSA-N
MW813.99 g/mol
LogP5.69
Rot. Bonds15

About methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (PubChem CID 78056197) has the molecular formula C45H59N5O9 and a molecular weight of 813.99 g/mol. Its IUPAC name is methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
PubChem CID78056197
Molecular FormulaC45H59N5O9
Molecular Weight813.99 g/mol
Exact Mass813.43
IUPAC Namemethyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(OCCNCCO)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C45H59N5O9/c1-25(2)11-10-16-43(8)17-15-29-36(57-43)28(13-12-26(3)4)38-32(37(29)56-22-20-47-19-21-51)35(52)33-34(50-24-48-41(46)49-50)30-23-31-42(6,7)59-44(39(30)53,45(31,33)58-38)18-14-27(5)40(54)55-9/h11-12,14-15,17,24,30-31,33-34,47,51H,10,13,16,18-23H2,1-9H3,(H2,46,49)
InChIKeyKSBAYXZURNNCGW-UHFFFAOYSA-N
XLogP5.69
TPSA186.35 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.99
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (CID 78056197) is methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(OCCNCCO)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
The InChIKey is KSBAYXZURNNCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N5O9/c1-25(2)11-10-16-43(8)17-15-29-36(57-43)28(13-12-26(3)4)38-32(37(29)56-22-20-47-19-21-51)35(52)33-34(50-24-48-41(46)49-50)30-23-31-42(6,7)59-44(39(30)53,45(31,33)58-38)18-14-27(5)40(54)55-9/h11-12,14-15,17,24,30-31,33-34,47,51H,10,13,16,18-23H2,1-9H3,(H2,46,49).
What are the key properties of methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate has a molecular weight of 813.99 g/mol, XLogP of 5.69, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 78056197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).