(3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione

C24H39NO3 — CID 58311157

IUPAC(3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C24H39NO3/c1-17-12-10-8-6-4-5-7-9-11-13-18(16-26)14-20(27)22-21-19(24(21,2)3)15-25(22)23(17)28/h4-5,17-19,21-22,26H,6-16H2,1-3H3/b5-4+/t17-,18+,19-,21-,22+/m0/s1
InChIKeyVJOUJTDXZOBQSV-YLJFWAROSA-N
MW389.58 g/mol
LogP4.36
Rot. Bonds1

About (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione

(3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione (PubChem CID 58311157) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione.

Molecular Properties

Compound Name(3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione
PubChem CID58311157
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name(3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C24H39NO3/c1-17-12-10-8-6-4-5-7-9-11-13-18(16-26)14-20(27)22-21-19(24(21,2)3)15-25(22)23(17)28/h4-5,17-19,21-22,26H,6-16H2,1-3H3/b5-4+/t17-,18+,19-,21-,22+/m0/s1
InChIKeyVJOUJTDXZOBQSV-YLJFWAROSA-N
XLogP4.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione?
The IUPAC name of (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione (CID 58311157) is (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione.
What is the SMILES notation for (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione?
The canonical SMILES for (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione is C[C@H]1CCCC/C=C/CCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione?
The InChIKey is VJOUJTDXZOBQSV-YLJFWAROSA-N. The full InChI is InChI=1S/C24H39NO3/c1-17-12-10-8-6-4-5-7-9-11-13-18(16-26)14-20(27)22-21-19(24(21,2)3)15-25(22)23(17)28/h4-5,17-19,21-22,26H,6-16H2,1-3H3/b5-4+/t17-,18+,19-,21-,22+/m0/s1.
What are the key properties of (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione?
(3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione has a molecular weight of 389.58 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione is sourced from PubChem (CID 58311157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).