(8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one

C21H34O2 — CID 66920684

IUPAC(8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4(O)CCCC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O2/c1-4-14-7-8-16-15-9-13-21(23)11-5-6-18(22)20(21,3)17(15)10-12-19(14,16)2/h14-17,23H,4-13H2,1-3H3/t14-,15-,16-,17-,19+,20-,21?/m0/s1
InChIKeyZGIMARHCHTWLHT-IHMBBAMMSA-N
MW318.50 g/mol
LogP4.74
Rot. Bonds1

About (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one

(8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one (PubChem CID 66920684) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
PubChem CID66920684
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4(O)CCCC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O2/c1-4-14-7-8-16-15-9-13-21(23)11-5-6-18(22)20(21,3)17(15)10-12-19(14,16)2/h14-17,23H,4-13H2,1-3H3/t14-,15-,16-,17-,19+,20-,21?/m0/s1
InChIKeyZGIMARHCHTWLHT-IHMBBAMMSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 154260576
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90730383
ethane;17-ethyl-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 145177952
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
17-ethyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713714
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;sulfuric acid
CID 158607456
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one (CID 66920684) is (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one is CC[C@H]1CC[C@H]2[C@@H]3CCC4(O)CCCC(=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one?
The InChIKey is ZGIMARHCHTWLHT-IHMBBAMMSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-14-7-8-16-15-9-13-21(23)11-5-6-18(22)20(21,3)17(15)10-12-19(14,16)2/h14-17,23H,4-13H2,1-3H3/t14-,15-,16-,17-,19+,20-,21?/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one?
(8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one has a molecular weight of 318.50 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one is sourced from PubChem (CID 66920684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).