(8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C22H30O5S — CID 3246284

IUPAC(8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCS[C@]12C(=O)C[C@]3(C)[C@@H](CC[C@@]3(O)C(=O)CO)[C@@H]1CCC1=CC(=O)CC[C@]12C
InChIInChI=1S/C22H30O5S/c1-19-8-6-14(24)10-13(19)4-5-16-15-7-9-21(27,18(26)12-23)20(15,2)11-17(25)22(16,19)28-3/h10,15-16,23,27H,4-9,11-12H2,1-3H3/t15-,16-,19+,20+,21+,22-/m0/s1
InChIKeyMSEBSCSYBGIIJX-FACJCZCKSA-N
MW406.54 g/mol
LogP2.48
Rot. Bonds3

About (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 3246284) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID3246284
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name(8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCS[C@]12C(=O)C[C@]3(C)[C@@H](CC[C@@]3(O)C(=O)CO)[C@@H]1CCC1=CC(=O)CC[C@]12C
InChIInChI=1S/C22H30O5S/c1-19-8-6-14(24)10-13(19)4-5-16-15-7-9-21(27,18(26)12-23)20(15,2)11-17(25)22(16,19)28-3/h10,15-16,23,27H,4-9,11-12H2,1-3H3/t15-,16-,19+,20+,21+,22-/m0/s1
InChIKeyMSEBSCSYBGIIJX-FACJCZCKSA-N
XLogP2.48
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-9,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 129082359
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8S,9R,10S,11S,13S,14S,17R)-9,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57210719
[2-(9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 15595706
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-(1-hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57105865
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 69450396
[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 66779347
[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 21139584
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22793428

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 3246284) is (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is CS[C@]12C(=O)C[C@]3(C)[C@@H](CC[C@@]3(O)C(=O)CO)[C@@H]1CCC1=CC(=O)CC[C@]12C.
What is the InChIKey of (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is MSEBSCSYBGIIJX-FACJCZCKSA-N. The full InChI is InChI=1S/C22H30O5S/c1-19-8-6-14(24)10-13(19)4-5-16-15-7-9-21(27,18(26)12-23)20(15,2)11-17(25)22(16,19)28-3/h10,15-16,23,27H,4-9,11-12H2,1-3H3/t15-,16-,19+,20+,21+,22-/m0/s1.
What are the key properties of (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 406.54 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 3246284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).