(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

C22H32O2S3 — CID 138501816

IUPAC(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
SMILESCC[C@]12CC(O)(CS)C3C4CCC5(C=C4CCC3C1CCC2=O)SCCS5
InChIInChI=1S/C22H32O2S3/c1-2-20-12-21(24,13-25)19-15-7-8-22(26-9-10-27-22)11-14(15)3-4-16(19)17(20)5-6-18(20)23/h11,15-17,19,24-25H,2-10,12-13H2,1H3/t15?,16?,17?,19?,20-,21?/m0/s1
InChIKeyWYGJFPXZGRKUKI-WUYDXNIYSA-N
MW424.70 g/mol
LogP4.97
Rot. Bonds2

About (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

(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 (PubChem CID 138501816) has the molecular formula C22H32O2S3 and a molecular weight of 424.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138501816
Molecular FormulaC22H32O2S3
Molecular Weight424.70 g/mol
Exact Mass424.16
IUPAC Name(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
SMILESCC[C@]12CC(O)(CS)C3C4CCC5(C=C4CCC3C1CCC2=O)SCCS5
InChIInChI=1S/C22H32O2S3/c1-2-20-12-21(24,13-25)19-15-7-8-22(26-9-10-27-22)11-14(15)3-4-16(19)17(20)5-6-18(20)23/h11,15-17,19,24-25H,2-10,12-13H2,1H3/t15?,16?,17?,19?,20-,21?/m0/s1
InChIKeyWYGJFPXZGRKUKI-WUYDXNIYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.70
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12CC(O)(CS)C3C4CCC5(C=C4CCC3C1CCC2=O)SCCS5.
What is the InChIKey of (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?
The InChIKey is WYGJFPXZGRKUKI-WUYDXNIYSA-N. The full InChI is InChI=1S/C22H32O2S3/c1-2-20-12-21(24,13-25)19-15-7-8-22(26-9-10-27-22)11-14(15)3-4-16(19)17(20)5-6-18(20)23/h11,15-17,19,24-25H,2-10,12-13H2,1H3/t15?,16?,17?,19?,20-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.70 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138501816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).