methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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

C41H51N4O11P — CID 71261192

IUPACmethyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(OP(=O)(O)O)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C41H51N4O11P/c1-21(2)11-10-16-39(8)17-15-25-32(53-39)24(13-12-22(3)4)33-28(34(25)55-57(49,50)51)31(46)29-30(45-20-43-37(42)44-45)26-19-27-38(6,7)56-40(35(26)47,41(27,29)54-33)18-14-23(5)36(48)52-9/h11-12,14-15,17,20,26-27,29-30H,10,13,16,18-19H2,1-9H3,(H2,42,44)(H2,49,50,51)/b23-14-
InChIKeyBXHGGRAYUCAGSL-UCQKPKSFSA-N
MW806.85 g/mol
LogP6.20
Rot. Bonds11

About methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 71261192) has the molecular formula C41H51N4O11P and a molecular weight of 806.85 g/mol. Its IUPAC name is methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 CID71261192
Molecular FormulaC41H51N4O11P
Molecular Weight806.85 g/mol
Exact Mass806.33
IUPAC Namemethyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(OP(=O)(O)O)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C41H51N4O11P/c1-21(2)11-10-16-39(8)17-15-25-32(53-39)24(13-12-22(3)4)33-28(34(25)55-57(49,50)51)31(46)29-30(45-20-43-37(42)44-45)26-19-27-38(6,7)56-40(35(26)47,41(27,29)54-33)18-14-23(5)36(48)52-9/h11-12,14-15,17,20,26-27,29-30H,10,13,16,18-19H2,1-9H3,(H2,42,44)(H2,49,50,51)/b23-14-
InChIKeyBXHGGRAYUCAGSL-UCQKPKSFSA-N
XLogP6.20
TPSA211.62 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.85
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 71261192) is methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(OP(=O)(O)O)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 BXHGGRAYUCAGSL-UCQKPKSFSA-N. The full InChI is InChI=1S/C41H51N4O11P/c1-21(2)11-10-16-39(8)17-15-25-32(53-39)24(13-12-22(3)4)33-28(34(25)55-57(49,50)51)31(46)29-30(45-20-43-37(42)44-45)26-19-27-38(6,7)56-40(35(26)47,41(27,29)54-33)18-14-23(5)36(48)52-9/h11-12,14-15,17,20,26-27,29-30H,10,13,16,18-19H2,1-9H3,(H2,42,44)(H2,49,50,51)/b23-14-.
What are the key properties of methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 806.85 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-phosphonooxy-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 71261192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).