(4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol

C21H27N3O9 — CID 71114886

IUPAC(4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol
SMILESCC(=CCCO)C(=O)Oc1nc2nc(n1)OC(=O)C(C)=COCCC=C(C)C(=O)O2.CCO
InChIInChI=1S/C19H21N3O8.C2H6O/c1-11(6-4-8-23)14(24)28-17-20-18-22-19(21-17)30-16(26)13(3)10-27-9-5-7-12(2)15(25)29-18;1-2-3/h6-7,10,23H,4-5,8-9H2,1-3H3;3H,2H2,1H3
InChIKeyCGLYSWQNDFSGFX-UHFFFAOYSA-N
MW465.46 g/mol
LogP1.19
Rot. Bonds4

About (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol

(4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol (PubChem CID 71114886) has the molecular formula C21H27N3O9 and a molecular weight of 465.46 g/mol. Its IUPAC name is (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol.

Molecular Properties

Compound Name(4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol
PubChem CID71114886
Molecular FormulaC21H27N3O9
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name(4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol
SMILESCC(=CCCO)C(=O)Oc1nc2nc(n1)OC(=O)C(C)=COCCC=C(C)C(=O)O2.CCO
InChIInChI=1S/C19H21N3O8.C2H6O/c1-11(6-4-8-23)14(24)28-17-20-18-22-19(21-17)30-16(26)13(3)10-27-9-5-7-12(2)15(25)29-18;1-2-3/h6-7,10,23H,4-5,8-9H2,1-3H3;3H,2H2,1H3
InChIKeyCGLYSWQNDFSGFX-UHFFFAOYSA-N
XLogP1.19
TPSA167.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol?
The IUPAC name of (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol (CID 71114886) is (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol.
What is the SMILES notation for (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol?
The canonical SMILES for (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol is CC(=CCCO)C(=O)Oc1nc2nc(n1)OC(=O)C(C)=COCCC=C(C)C(=O)O2.CCO.
What is the InChIKey of (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol?
The InChIKey is CGLYSWQNDFSGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8.C2H6O/c1-11(6-4-8-23)14(24)28-17-20-18-22-19(21-17)30-16(26)13(3)10-27-9-5-7-12(2)15(25)29-18;1-2-3/h6-7,10,23H,4-5,8-9H2,1-3H3;3H,2H2,1H3.
What are the key properties of (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol?
(4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol has a molecular weight of 465.46 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4,10-dimethyl-3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxy-2-methylpent-2-enoate;ethanol is sourced from PubChem (CID 71114886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).