(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

C25H28O3 — CID 171349362

IUPAC(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
SMILESC[C@]12C=CC(=O)C=C1[C@@H](Oc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H28O3/c1-24-12-10-16(26)14-21(24)22(28-17-6-4-3-5-7-17)15-18-19-8-9-23(27)25(19,2)13-11-20(18)24/h3-7,10,12,14,18-20,22H,8-9,11,13,15H2,1-2H3/t18-,19-,20-,22-,24+,25-/m0/s1
InChIKeyLOPJDMVSVNOUCP-FJZBUURQSA-N
MW376.50 g/mol
LogP4.92
Rot. Bonds2

About (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

(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 (PubChem CID 171349362) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171349362
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C=C1[C@@H](Oc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H28O3/c1-24-12-10-16(26)14-21(24)22(28-17-6-4-3-5-7-17)15-18-19-8-9-23(27)25(19,2)13-11-20(18)24/h3-7,10,12,14,18-20,22H,8-9,11,13,15H2,1-2H3/t18-,19-,20-,22-,24+,25-/m0/s1
InChIKeyLOPJDMVSVNOUCP-FJZBUURQSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 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] propanoate
CID 101076366
(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
(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
(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-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] octanoate
CID 101076365
(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)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 71450101
[(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-hexyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10547023
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C=C1[C@@H](Oc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is LOPJDMVSVNOUCP-FJZBUURQSA-N. The full InChI is InChI=1S/C25H28O3/c1-24-12-10-16(26)14-21(24)22(28-17-6-4-3-5-7-17)15-18-19-8-9-23(27)25(19,2)13-11-20(18)24/h3-7,10,12,14,18-20,22H,8-9,11,13,15H2,1-2H3/t18-,19-,20-,22-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.50 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171349362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).