(8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one

C21H30O2 — CID 57233432

IUPAC(8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC[C@@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h9,12-13,16-18,23H,4-8,10-11H2,1-3H3/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyZDLOAODWSLABCJ-SJFWLOONSA-N
MW314.47 g/mol
LogP4.44
Rot. Bonds1

About (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57233432) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57233432
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC[C@@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h9,12-13,16-18,23H,4-8,10-11H2,1-3H3/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyZDLOAODWSLABCJ-SJFWLOONSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57233432) is (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one is CC[C@@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZDLOAODWSLABCJ-SJFWLOONSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h9,12-13,16-18,23H,4-8,10-11H2,1-3H3/t16-,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 314.47 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57233432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).