(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C20H26O2S — CID 139664462

IUPAC(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCS[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C20H26O2S/c1-19-8-6-12(21)10-16(19)17(23-3)11-13-14-4-5-18(22)20(14,2)9-7-15(13)19/h6,8,10,13-15,17H,4-5,7,9,11H2,1-3H3/t13-,14-,15-,17+,19+,20-/m0/s1
InChIKeyJPGOKMWVLRBCMI-XOJMLDNQSA-N
MW330.49 g/mol
LogP4.20
Rot. Bonds1

About (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 139664462) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID139664462
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCS[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C20H26O2S/c1-19-8-6-12(21)10-16(19)17(23-3)11-13-14-4-5-18(22)20(14,2)9-7-15(13)19/h6,8,10,13-15,17H,4-5,7,9,11H2,1-3H3/t13-,14-,15-,17+,19+,20-/m0/s1
InChIKeyJPGOKMWVLRBCMI-XOJMLDNQSA-N
XLogP4.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] thiocyanate
CID 139664466
(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
(8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11681199
(6R,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11842920
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 57285233
[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] propanoate
CID 101076366
(6S,8R,9S,10R,13S,14S)-6-hexyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10547023
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 171349362
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
N-[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]hexanamide
CID 22839718
[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] octanoate
CID 101076365
[(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate
CID 57207875

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 139664462) is (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is CS[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is JPGOKMWVLRBCMI-XOJMLDNQSA-N. The full InChI is InChI=1S/C20H26O2S/c1-19-8-6-12(21)10-16(19)17(23-3)11-13-14-4-5-18(22)20(14,2)9-7-15(13)19/h6,8,10,13-15,17H,4-5,7,9,11H2,1-3H3/t13-,14-,15-,17+,19+,20-/m0/s1.
What are the key properties of (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 330.49 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 139664462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).