(8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione

C21H28O2S2 — CID 166716221

IUPAC(8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione
SMILESCC[C@]12CC(=O)C3[C@H](CCC4=CC5(CC[C@H]43)SCCS5)C1CCC2=O
InChIInChI=1S/C21H28O2S2/c1-2-20-12-17(22)19-14-7-8-21(24-9-10-25-21)11-13(14)3-4-15(19)16(20)5-6-18(20)23/h11,14-16,19H,2-10,12H2,1H3/t14-,15-,16?,19?,20+/m1/s1
InChIKeyUCKULVHZMVTOCW-SUSJGWANSA-N
MW376.59 g/mol
LogP4.87
Rot. Bonds1

About (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione

(8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione (PubChem CID 166716221) has the molecular formula C21H28O2S2 and a molecular weight of 376.59 g/mol. Its IUPAC name is (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione.

Molecular Properties

Compound Name(8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione
PubChem CID166716221
Molecular FormulaC21H28O2S2
Molecular Weight376.59 g/mol
Exact Mass376.15
IUPAC Name(8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione
SMILESCC[C@]12CC(=O)C3[C@H](CCC4=CC5(CC[C@H]43)SCCS5)C1CCC2=O
InChIInChI=1S/C21H28O2S2/c1-2-20-12-17(22)19-14-7-8-21(24-9-10-25-21)11-13(14)3-4-15(19)16(20)5-6-18(20)23/h11,14-16,19H,2-10,12H2,1H3/t14-,15-,16?,19?,20+/m1/s1
InChIKeyUCKULVHZMVTOCW-SUSJGWANSA-N
XLogP4.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione with MolForge

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Related Compounds

(13'S)-13'-ethyl-11'-hydroxy-11'-(sulfanylmethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 138501816
(13S)-13-ethyl-3,3-dihydroxy-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 122500241
(8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione
CID 56990859
(13S)-3,3-diaminooxy-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 163818076
CID 145361499
CID 145361499
(8R,9S,10R,13S,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10379264
(8R,9S,10R,13S,14S)-13-ethyl-9,11-ditritio-2,6,7,8,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10401982
(8S,9S,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10946592
(8S,9S,10R,11S,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15765686
N,N-diethyl-4-[(8'R,9'S,10'R,11'S,13'S,14'S)-13'-methylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline
CID 156688554
(3aS,9aS,9bS)-3a-ethyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
CID 10443950
18-ethyl-6,7-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one
CID 91522481

Frequently Asked Questions

What is the IUPAC name of (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione?
The IUPAC name of (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione (CID 166716221) is (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione.
What is the SMILES notation for (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione?
The canonical SMILES for (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione is CC[C@]12CC(=O)C3[C@H](CCC4=CC5(CC[C@H]43)SCCS5)C1CCC2=O.
What is the InChIKey of (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione?
The InChIKey is UCKULVHZMVTOCW-SUSJGWANSA-N. The full InChI is InChI=1S/C21H28O2S2/c1-2-20-12-17(22)19-14-7-8-21(24-9-10-25-21)11-13(14)3-4-15(19)16(20)5-6-18(20)23/h11,14-16,19H,2-10,12H2,1H3/t14-,15-,16?,19?,20+/m1/s1.
What are the key properties of (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione?
(8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione has a molecular weight of 376.59 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,10'S,13'S)-13'-ethylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione is sourced from PubChem (CID 166716221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).