methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate

C26H41NO5 — CID 58311389

IUPACmethyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCC/C=C/CCCC[C@H](C)C(=O)N2CC3OC(C)(C)C[C@@H]3C2C(=O)C1
InChIInChI=1S/C26H41NO5/c1-18-13-11-9-7-5-6-8-10-12-14-19(25(30)31-4)15-21(28)23-20-16-26(2,3)32-22(20)17-27(23)24(18)29/h5-6,18-20,22-23H,7-17H2,1-4H3/b6-5+/t18-,19+,20-,22?,23?/m0/s1
InChIKeyYVRGXGQUIXRGNN-WNDWHTHXSA-N
MW447.62 g/mol
LogP4.46
Rot. Bonds1

About methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate

methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate (PubChem CID 58311389) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate
PubChem CID58311389
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Namemethyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCC/C=C/CCCC[C@H](C)C(=O)N2CC3OC(C)(C)C[C@@H]3C2C(=O)C1
InChIInChI=1S/C26H41NO5/c1-18-13-11-9-7-5-6-8-10-12-14-19(25(30)31-4)15-21(28)23-20-16-26(2,3)32-22(20)17-27(23)24(18)29/h5-6,18-20,22-23H,7-17H2,1-4H3/b6-5+/t18-,19+,20-,22?,23?/m0/s1
InChIKeyYVRGXGQUIXRGNN-WNDWHTHXSA-N
XLogP4.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate?
The IUPAC name of methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate (CID 58311389) is methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate.
What is the SMILES notation for methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate?
The canonical SMILES for methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate is COC(=O)[C@@H]1CCCC/C=C/CCCC[C@H](C)C(=O)N2CC3OC(C)(C)C[C@@H]3C2C(=O)C1.
What is the InChIKey of methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate?
The InChIKey is YVRGXGQUIXRGNN-WNDWHTHXSA-N. The full InChI is InChI=1S/C26H41NO5/c1-18-13-11-9-7-5-6-8-10-12-14-19(25(30)31-4)15-21(28)23-20-16-26(2,3)32-22(20)17-27(23)24(18)29/h5-6,18-20,22-23H,7-17H2,1-4H3/b6-5+/t18-,19+,20-,22?,23?/m0/s1.
What are the key properties of methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate?
methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate has a molecular weight of 447.62 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate is sourced from PubChem (CID 58311389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).