(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol

C21H32O3 — CID 141124295

IUPAC(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
SMILESC[C@]12C=CCC=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)CCO
InChIInChI=1S/C21H32O3/c1-19-9-4-3-5-14(19)6-7-15-16-8-10-21(24,11-12-22)20(16,2)13-17(23)18(15)19/h4-5,9,15-18,22-24H,3,6-8,10-13H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyQDBMWSVBWSOLOQ-UJPCIWJBSA-N
MW332.48 g/mol
LogP3.20
Rot. Bonds2

About (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol

(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol (PubChem CID 141124295) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
PubChem CID141124295
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
SMILESC[C@]12C=CCC=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)CCO
InChIInChI=1S/C21H32O3/c1-19-9-4-3-5-14(19)6-7-15-16-8-10-21(24,11-12-22)20(16,2)13-17(23)18(15)19/h4-5,9,15-18,22-24H,3,6-8,10-13H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyQDBMWSVBWSOLOQ-UJPCIWJBSA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9S,10R,11S,13S,14S,17R)-17-ethyl-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 54045282
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-16-one
CID 141290873
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol
CID 22796969
(5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
CID 69229624
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129441195
[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129448466
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 57048000
potassium;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydride
CID 175553259
acetic acid;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66579016

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol (CID 141124295) is (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol is C[C@]12C=CCC=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)CCO.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol?
The InChIKey is QDBMWSVBWSOLOQ-UJPCIWJBSA-N. The full InChI is InChI=1S/C21H32O3/c1-19-9-4-3-5-14(19)6-7-15-16-8-10-21(24,11-12-22)20(16,2)13-17(23)18(15)19/h4-5,9,15-18,22-24H,3,6-8,10-13H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol?
(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol has a molecular weight of 332.48 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol is sourced from PubChem (CID 141124295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).