methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate

C26H43NO3 — CID 58311423

IUPACmethyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
SMILESC=C1C[C@H](C(=O)OC)CCCCCCCCCC[C@H](C)C(=O)N2CC3C([C@@H]12)C3(C)C
InChIInChI=1S/C26H43NO3/c1-18-14-12-10-8-6-7-9-11-13-15-20(25(29)30-5)16-19(2)23-22-21(26(22,3)4)17-27(23)24(18)28/h18,20-23H,2,6-17H2,1,3-5H3/t18-,20+,21?,22?,23+/m0/s1
InChIKeyCSTDTKUBGDVEBQ-DBKGGTFJSA-N
MW417.63 g/mol
LogP5.76
Rot. Bonds1

About methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate

methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate (PubChem CID 58311423) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate.

Molecular Properties

Compound Namemethyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
PubChem CID58311423
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Namemethyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
SMILESC=C1C[C@H](C(=O)OC)CCCCCCCCCC[C@H](C)C(=O)N2CC3C([C@@H]12)C3(C)C
InChIInChI=1S/C26H43NO3/c1-18-14-12-10-8-6-7-9-11-13-15-20(25(29)30-5)16-19(2)23-22-21(26(22,3)4)17-27(23)24(18)28/h18,20-23H,2,6-17H2,1,3-5H3/t18-,20+,21?,22?,23+/m0/s1
InChIKeyCSTDTKUBGDVEBQ-DBKGGTFJSA-N
XLogP5.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate
CID 58311256
(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311347
2-hydroxy-2-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311438
cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate
CID 131850631
ethane;methyl cyclohexanecarboxylate
CID 90871014
2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide
CID 70335658
methyl (3S)-1-(2-cyclopentylacetyl)piperidine-3-carboxylate
CID 78919382
methyl (8E,14S,17S)-4,4,19,19-tetramethyl-2,16-dioxo-3-(phenylmethoxycarbonylamino)-1,15-diazatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
CID 70260455
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohexanoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311103
methyl 5-oxocyclodecane-1-carboxylate
CID 14288663
tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate;ethyl (3S,13S,16S,17R,19S)-18,18-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 159154135
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[2-oxo-2-(prop-2-enylamino)acetyl]-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
CID 16755999

Frequently Asked Questions

What is the IUPAC name of methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
The IUPAC name of methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate (CID 58311423) is methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate.
What is the SMILES notation for methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
The canonical SMILES for methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate is C=C1C[C@H](C(=O)OC)CCCCCCCCCC[C@H](C)C(=O)N2CC3C([C@@H]12)C3(C)C.
What is the InChIKey of methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
The InChIKey is CSTDTKUBGDVEBQ-DBKGGTFJSA-N. The full InChI is InChI=1S/C26H43NO3/c1-18-14-12-10-8-6-7-9-11-13-15-20(25(29)30-5)16-19(2)23-22-21(26(22,3)4)17-27(23)24(18)28/h18,20-23H,2,6-17H2,1,3-5H3/t18-,20+,21?,22?,23+/m0/s1.
What are the key properties of methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate has a molecular weight of 417.63 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate is sourced from PubChem (CID 58311423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).