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

C20H24O3 — CID 10757493

IUPAC(8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOC1=C[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/C20H24O3/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/h6,8,10-11,13-15H,4-5,7,9H2,1-3H3/t13-,14-,15-,19+,20-/m0/s1
InChIKeyWHQMXUCNTWGYSK-HQNIOCCESA-N
MW312.41 g/mol
LogP3.61
Rot. Bonds1

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

(8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 10757493) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID10757493
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOC1=C[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/C20H24O3/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/h6,8,10-11,13-15H,4-5,7,9H2,1-3H3/t13-,14-,15-,19+,20-/m0/s1
InChIKeyWHQMXUCNTWGYSK-HQNIOCCESA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10737120
(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
(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,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,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 54333801
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54350507
(8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18632060
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
(10R,13S)-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 158518420
(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
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione (CID 10757493) is (8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione is COC1=C[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 (8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WHQMXUCNTWGYSK-HQNIOCCESA-N. The full InChI is InChI=1S/C20H24O3/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/h6,8,10-11,13-15H,4-5,7,9H2,1-3H3/t13-,14-,15-,19+,20-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 312.41 g/mol, XLogP of 3.61, 1 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)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 10757493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).