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

C23H32O7 — CID 174389139

IUPAC(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC(OCCO)[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO
InChIInChI=1S/C23H32O7/c1-21-11-17(27)20-15(16(21)5-6-23(21,29)18(28)12-25)4-3-13-9-14(26)10-19(22(13,20)2)30-8-7-24/h9,15-16,19-20,24-25,29H,3-8,10-12H2,1-2H3/t15-,16-,19?,20+,21-,22+,23-/m0/s1
InChIKeyJSXFSDHOIWHRRM-ZIJFCRNMSA-N
MW420.50 g/mol
LogP0.98
Rot. Bonds5

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

(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 174389139) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID174389139
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC(OCCO)[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO
InChIInChI=1S/C23H32O7/c1-21-11-17(27)20-15(16(21)5-6-23(21,29)18(28)12-25)4-3-13-9-14(26)10-19(22(13,20)2)30-8-7-24/h9,15-16,19-20,24-25,29H,3-8,10-12H2,1-2H3/t15-,16-,19?,20+,21-,22+,23-/m0/s1
InChIKeyJSXFSDHOIWHRRM-ZIJFCRNMSA-N
XLogP0.98
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(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
(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
(8S,9S,10R,13S,14S,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;sulfuric acid
CID 67204498
(8S,9S,10R,13S,14S,17R)-1,2-dideuterio-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 91927779
(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22875424
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methanesulfonate
CID 87387478
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57072238
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] cyclopropanecarboxylate
CID 175202000
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2-dimethylpropanoate
CID 174484399
(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-11-one
CID 155137459

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (CID 174389139) is (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC(OCCO)[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is JSXFSDHOIWHRRM-ZIJFCRNMSA-N. The full InChI is InChI=1S/C23H32O7/c1-21-11-17(27)20-15(16(21)5-6-23(21,29)18(28)12-25)4-3-13-9-14(26)10-19(22(13,20)2)30-8-7-24/h9,15-16,19-20,24-25,29H,3-8,10-12H2,1-2H3/t15-,16-,19?,20+,21-,22+,23-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 420.50 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 174389139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).