(6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione

C20H24O3 — CID 86307677

IUPAC(6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1[C@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H24O3/c1-18-7-5-12(21)9-16(18)20(11-23-20)10-13-14-3-4-17(22)19(14,2)8-6-15(13)18/h5,7,9,13-15H,3-4,6,8,10-11H2,1-2H3/t13-,14-,15-,18+,19-,20+/m0/s1
InChIKeyGFNJDRLFFJDJAC-JKAPWZSASA-N
MW312.41 g/mol
LogP3.24
Rot. Bonds

About (6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione

(6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione (PubChem CID 86307677) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione
PubChem CID86307677
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1[C@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H24O3/c1-18-7-5-12(21)9-16(18)20(11-23-20)10-13-14-3-4-17(22)19(14,2)8-6-15(13)18/h5,7,9,13-15H,3-4,6,8,10-11H2,1-2H3/t13-,14-,15-,18+,19-,20+/m0/s1
InChIKeyGFNJDRLFFJDJAC-JKAPWZSASA-N
XLogP3.24
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione with MolForge

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Related Compounds

(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
(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
(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-6-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 57285233
(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
(8S,9R,10R,13R,14R)-10,13-dimethyl-3-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124900921
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione?
The IUPAC name of (6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione (CID 86307677) is (6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione?
The canonical SMILES for (6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione is C[C@]12C=CC(=O)C=C1[C@]1(CO1)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-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione?
The InChIKey is GFNJDRLFFJDJAC-JKAPWZSASA-N. The full InChI is InChI=1S/C20H24O3/c1-18-7-5-12(21)9-16(18)20(11-23-20)10-13-14-3-4-17(22)19(14,2)8-6-15(13)18/h5,7,9,13-15H,3-4,6,8,10-11H2,1-2H3/t13-,14-,15-,18+,19-,20+/m0/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione?
(6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione has a molecular weight of 312.41 g/mol, XLogP of 3.24, 0 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-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione is sourced from PubChem (CID 86307677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).