methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate

C41H50N4O8 — CID 78056129

IUPACmethyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(O)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C41H50N4O8/c1-21(2)11-10-16-39(8)17-15-24-31(46)28-32(47)29-30(45-20-43-37(42)44-45)26-19-27-38(6,7)53-40(35(26)48,18-14-23(5)36(49)50-9)41(27,29)52-34(28)25(33(24)51-39)13-12-22(3)4/h11-12,14-15,17,20,26-27,29-30,46H,10,13,16,18-19H2,1-9H3,(H2,42,44)
InChIKeyPFLBUNCMTDFQGY-UHFFFAOYSA-N
MW726.87 g/mol
LogP6.43
Rot. Bonds9

About methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate

methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate (PubChem CID 78056129) has the molecular formula C41H50N4O8 and a molecular weight of 726.87 g/mol. Its IUPAC name is methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate
PubChem CID78056129
Molecular FormulaC41H50N4O8
Molecular Weight726.87 g/mol
Exact Mass726.36
IUPAC Namemethyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(O)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C41H50N4O8/c1-21(2)11-10-16-39(8)17-15-24-31(46)28-32(47)29-30(45-20-43-37(42)44-45)26-19-27-38(6,7)53-40(35(26)48,18-14-23(5)36(49)50-9)41(27,29)52-34(28)25(33(24)51-39)13-12-22(3)4/h11-12,14-15,17,20,26-27,29-30,46H,10,13,16,18-19H2,1-9H3,(H2,42,44)
InChIKeyPFLBUNCMTDFQGY-UHFFFAOYSA-N
XLogP6.43
TPSA165.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate (CID 78056129) is methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-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-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-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(O)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-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate?
The InChIKey is PFLBUNCMTDFQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O8/c1-21(2)11-10-16-39(8)17-15-24-31(46)28-32(47)29-30(45-20-43-37(42)44-45)26-19-27-38(6,7)53-40(35(26)48,18-14-23(5)36(49)50-9)41(27,29)52-34(28)25(33(24)51-39)13-12-22(3)4/h11-12,14-15,17,20,26-27,29-30,46H,10,13,16,18-19H2,1-9H3,(H2,42,44).
What are the key properties of methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate?
methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate has a molecular weight of 726.87 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[16-(3-amino-1,2,4-triazol-1-yl)-12-hydroxy-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(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 78056129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).