(8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C22H28O2S — CID 18631885

IUPAC(8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C(SCC)=C12
InChIInChI=1S/C22H28O2S/c1-5-25-20-17(23)9-11-22(4)16-8-10-21(3)15(6-7-18(21)24)14(16)12-13(2)19(20)22/h9,11,14-16H,2,5-8,10,12H2,1,3-4H3/t14-,15-,16-,21-,22+/m0/s1
InChIKeyZJVWIAIAEYGXHV-XJFFXYRESA-N
MW356.53 g/mol
LogP5.11
Rot. Bonds2

About (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 18631885) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID18631885
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name(8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C(SCC)=C12
InChIInChI=1S/C22H28O2S/c1-5-25-20-17(23)9-11-22(4)16-8-10-21(3)15(6-7-18(21)24)14(16)12-13(2)19(20)22/h9,11,14-16H,2,5-8,10,12H2,1,3-4H3/t14-,15-,16-,21-,22+/m0/s1
InChIKeyZJVWIAIAEYGXHV-XJFFXYRESA-N
XLogP5.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15859117
(8R,10S,14R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 176519887
(10R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66613097
(8S,9R,10S,13R,14R)-4-deuterio-6-(dideuterio(113C)methylidene)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 172653300
(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631886
(1R,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631090
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67894315
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18642043
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(8R,9S,10R,13S,14S)-1-(ethoxymethyl)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 159323911
(6S,8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10686591
(6E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-propylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15859122
[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386462

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 18631885) is (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C(SCC)=C12.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is ZJVWIAIAEYGXHV-XJFFXYRESA-N. The full InChI is InChI=1S/C22H28O2S/c1-5-25-20-17(23)9-11-22(4)16-8-10-21(3)15(6-7-18(21)24)14(16)12-13(2)19(20)22/h9,11,14-16H,2,5-8,10,12H2,1,3-4H3/t14-,15-,16-,21-,22+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 356.53 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 18631885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).