[5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate

C28H39NO6 — CID 5257070

IUPAC[5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate
SMILESCC(=O)OC1C=CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCC1OC(C)=O
InChIInChI=1S/C28H39NO6/c1-15(2)12-22-26-18(5)17(4)14-21-13-16(3)8-9-23(34-19(6)30)24(35-20(7)31)10-11-25(32)28(21,26)27(33)29-22/h10-11,13-15,18,21-24,26H,8-9,12H2,1-7H3,(H,29,33)
InChIKeyHRURGVWLTOSBPC-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.07
Rot. Bonds4

About [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate

[5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate (PubChem CID 5257070) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate
PubChem CID5257070
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name[5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate
SMILESCC(=O)OC1C=CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCC1OC(C)=O
InChIInChI=1S/C28H39NO6/c1-15(2)12-22-26-18(5)17(4)14-21-13-16(3)8-9-23(34-19(6)30)24(35-20(7)31)10-11-25(32)28(21,26)27(33)29-22/h10-11,13-15,18,21-24,26H,8-9,12H2,1-7H3,(H,29,33)
InChIKeyHRURGVWLTOSBPC-UHFFFAOYSA-N
XLogP4.07
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate?
The IUPAC name of [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate (CID 5257070) is [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate.
What is the SMILES notation for [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate?
The canonical SMILES for [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate is CC(=O)OC1C=CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCC1OC(C)=O.
What is the InChIKey of [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate?
The InChIKey is HRURGVWLTOSBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6/c1-15(2)12-22-26-18(5)17(4)14-21-13-16(3)8-9-23(34-19(6)30)24(35-20(7)31)10-11-25(32)28(21,26)27(33)29-22/h10-11,13-15,18,21-24,26H,8-9,12H2,1-7H3,(H,29,33).
What are the key properties of [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate?
[5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate has a molecular weight of 485.62 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate is sourced from PubChem (CID 5257070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).