2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate

C24H34O2S — CID 57264674

IUPAC2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate
SMILESCC[C@H]1CC[C@H]2[C@@H]3C=C(C(=O)OCCS)C4=CCC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H34O2S/c1-4-16-8-9-20-17-15-18(22(25)26-13-14-27)19-7-5-6-11-24(19,3)21(17)10-12-23(16,20)2/h6-7,11,15-17,20-21,27H,4-5,8-10,12-14H2,1-3H3/t16-,17-,20-,21-,23+,24-/m0/s1
InChIKeyOAHWDZSDHZPBGL-YUCPFZPOSA-N
MW386.60 g/mol
LogP5.76
Rot. Bonds4

About 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate

2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate (PubChem CID 57264674) has the molecular formula C24H34O2S and a molecular weight of 386.60 g/mol. Its IUPAC name is 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate.

Molecular Properties

Compound Name2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate
PubChem CID57264674
Molecular FormulaC24H34O2S
Molecular Weight386.60 g/mol
Exact Mass386.23
IUPAC Name2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate
SMILESCC[C@H]1CC[C@H]2[C@@H]3C=C(C(=O)OCCS)C4=CCC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H34O2S/c1-4-16-8-9-20-17-15-18(22(25)26-13-14-27)19-7-5-6-11-24(19,3)21(17)10-12-23(16,20)2/h6-7,11,15-17,20-21,27H,4-5,8-10,12-14H2,1-3H3/t16-,17-,20-,21-,23+,24-/m0/s1
InChIKeyOAHWDZSDHZPBGL-YUCPFZPOSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate?
The IUPAC name of 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate (CID 57264674) is 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate.
What is the SMILES notation for 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate?
The canonical SMILES for 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate is CC[C@H]1CC[C@H]2[C@@H]3C=C(C(=O)OCCS)C4=CCC=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate?
The InChIKey is OAHWDZSDHZPBGL-YUCPFZPOSA-N. The full InChI is InChI=1S/C24H34O2S/c1-4-16-8-9-20-17-15-18(22(25)26-13-14-27)19-7-5-6-11-24(19,3)21(17)10-12-23(16,20)2/h6-7,11,15-17,20-21,27H,4-5,8-10,12-14H2,1-3H3/t16-,17-,20-,21-,23+,24-/m0/s1.
What are the key properties of 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate?
2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate has a molecular weight of 386.60 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate is sourced from PubChem (CID 57264674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).