[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate

C30H47NO5 — CID 58311172

IUPAC[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate
SMILESC=CCCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C30H47NO5/c1-6-7-17-24(33)28(36-21(3)32)22-16-14-12-10-8-9-11-13-15-20(2)29(35)31-19-23-26(30(23,4)5)27(31)25(34)18-22/h6,20,22-23,26-28H,1,7-19H2,2-5H3/t20-,22+,23-,26-,27+,28?/m0/s1
InChIKeySBEZYNZZKMKWPP-HRBZCUHFSA-N
MW501.71 g/mol
LogP5.67
Rot. Bonds6

About [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate

[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate (PubChem CID 58311172) has the molecular formula C30H47NO5 and a molecular weight of 501.71 g/mol. Its IUPAC name is [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate.

Molecular Properties

Compound Name[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate
PubChem CID58311172
Molecular FormulaC30H47NO5
Molecular Weight501.71 g/mol
Exact Mass501.35
IUPAC Name[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate
SMILESC=CCCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C30H47NO5/c1-6-7-17-24(33)28(36-21(3)32)22-16-14-12-10-8-9-11-13-15-20(2)29(35)31-19-23-26(30(23,4)5)27(31)25(34)18-22/h6,20,22-23,26-28H,1,7-19H2,2-5H3/t20-,22+,23-,26-,27+,28?/m0/s1
InChIKeySBEZYNZZKMKWPP-HRBZCUHFSA-N
XLogP5.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate?
The IUPAC name of [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate (CID 58311172) is [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate.
What is the SMILES notation for [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate?
The canonical SMILES for [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate is C=CCCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate?
The InChIKey is SBEZYNZZKMKWPP-HRBZCUHFSA-N. The full InChI is InChI=1S/C30H47NO5/c1-6-7-17-24(33)28(36-21(3)32)22-16-14-12-10-8-9-11-13-15-20(2)29(35)31-19-23-26(30(23,4)5)27(31)25(34)18-22/h6,20,22-23,26-28H,1,7-19H2,2-5H3/t20-,22+,23-,26-,27+,28?/m0/s1.
What are the key properties of [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate?
[2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate has a molecular weight of 501.71 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]hex-5-enyl] acetate is sourced from PubChem (CID 58311172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).