[(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate

C19H25NO6 — CID 101289784

IUPAC[(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
SMILESC/C=C1\C[C@@H](C)[C@@H](OC(C)=O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C19H25NO6/c1-4-13-9-11(2)17(25-12(3)21)19(23)24-10-14-5-7-20-8-6-15(16(14)20)26-18(13)22/h4-5,11,15-17H,6-10H2,1-3H3/b13-4+/t11-,15-,16-,17-/m1/s1
InChIKeyPOAACKCBTJLFMK-GFXIYLJVSA-N
MW363.41 g/mol
LogP1.37
Rot. Bonds1

About [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate

[(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate (PubChem CID 101289784) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate.

Molecular Properties

Compound Name[(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
PubChem CID101289784
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name[(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
SMILESC/C=C1\C[C@@H](C)[C@@H](OC(C)=O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C19H25NO6/c1-4-13-9-11(2)17(25-12(3)21)19(23)24-10-14-5-7-20-8-6-15(16(14)20)26-18(13)22/h4-5,11,15-17H,6-10H2,1-3H3/b13-4+/t11-,15-,16-,17-/m1/s1
InChIKeyPOAACKCBTJLFMK-GFXIYLJVSA-N
XLogP1.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate 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 [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate?
The IUPAC name of [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate (CID 101289784) is [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate.
What is the SMILES notation for [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate?
The canonical SMILES for [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate is C/C=C1\C[C@@H](C)[C@@H](OC(C)=O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23.
What is the InChIKey of [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate?
The InChIKey is POAACKCBTJLFMK-GFXIYLJVSA-N. The full InChI is InChI=1S/C19H25NO6/c1-4-13-9-11(2)17(25-12(3)21)19(23)24-10-14-5-7-20-8-6-15(16(14)20)26-18(13)22/h4-5,11,15-17H,6-10H2,1-3H3/b13-4+/t11-,15-,16-,17-/m1/s1.
What are the key properties of [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate?
[(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate has a molecular weight of 363.41 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate is sourced from PubChem (CID 101289784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).