methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate

C25H39NO4 — CID 58311178

IUPACmethyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCC/C=C\CCCC[C@H](C)C(=O)N2CC3C([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C25H39NO4/c1-17-13-11-9-7-5-6-8-10-12-14-18(24(29)30-4)15-20(27)22-21-19(25(21,2)3)16-26(22)23(17)28/h5-6,17-19,21-22H,7-16H2,1-4H3/b6-5-/t17-,18+,19?,21?,22+/m0/s1
InChIKeyXGDARKZCKJPNQV-ARHDENDZSA-N
MW417.59 g/mol
LogP4.54
Rot. Bonds1

About methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate

methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate (PubChem CID 58311178) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
PubChem CID58311178
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Namemethyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCC/C=C\CCCC[C@H](C)C(=O)N2CC3C([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C25H39NO4/c1-17-13-11-9-7-5-6-8-10-12-14-18(24(29)30-4)15-20(27)22-21-19(25(21,2)3)16-26(22)23(17)28/h5-6,17-19,21-22H,7-16H2,1-4H3/b6-5-/t17-,18+,19?,21?,22+/m0/s1
InChIKeyXGDARKZCKJPNQV-ARHDENDZSA-N
XLogP4.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
The IUPAC name of methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate (CID 58311178) is methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate.
What is the SMILES notation for methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
The canonical SMILES for methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate is COC(=O)[C@@H]1CCCC/C=C\CCCC[C@H](C)C(=O)N2CC3C([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
The InChIKey is XGDARKZCKJPNQV-ARHDENDZSA-N. The full InChI is InChI=1S/C25H39NO4/c1-17-13-11-9-7-5-6-8-10-12-14-18(24(29)30-4)15-20(27)22-21-19(25(21,2)3)16-26(22)23(17)28/h5-6,17-19,21-22H,7-16H2,1-4H3/b6-5-/t17-,18+,19?,21?,22+/m0/s1.
What are the key properties of methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate?
methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8Z,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate is sourced from PubChem (CID 58311178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).