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

C20H23FO2 — CID 139675776

IUPAC(8R,9S,10R,13S,14S)-12-fluoro-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(F)[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C20H23FO2/c1-11-8-13-14-4-5-18(23)20(14,3)17(21)10-16(13)19(2)7-6-12(22)9-15(11)19/h6-7,9,13-14,16-17H,1,4-5,8,10H2,2-3H3/t13-,14-,16-,17?,19-,20+/m0/s1
InChIKeyAQOAIPAOHWVENA-WGNFWURHSA-N
MW314.40 g/mol
LogP3.98
Rot. Bonds

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

(8R,9S,10R,13S,14S)-12-fluoro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 139675776) has the molecular formula C20H23FO2 and a molecular weight of 314.40 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-12-fluoro-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)-12-fluoro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID139675776
Molecular FormulaC20H23FO2
Molecular Weight314.40 g/mol
Exact Mass314.17
IUPAC Name(8R,9S,10R,13S,14S)-12-fluoro-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(F)[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C20H23FO2/c1-11-8-13-14-4-5-18(23)20(14,3)17(21)10-16(13)19(2)7-6-12(22)9-15(11)19/h6-7,9,13-14,16-17H,1,4-5,8,10H2,2-3H3/t13-,14-,16-,17?,19-,20+/m0/s1
InChIKeyAQOAIPAOHWVENA-WGNFWURHSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-12-fluoro-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,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
(8R,9S,10R,13S,14S)-17-hydrazinylidene-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 123379741
(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
1,3-bis(2-chloroethyl)-1-nitrosourea;(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 135362562
(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 71777561
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 25171222
(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
16,16-dideuterio-6-(dideuterio(113C)methylidene)-10,13-dimethyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,17-dione
CID 154812408
(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
12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 13316764
(8R,9S,10R,12R,13R,14S)-12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 21122715

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-12-fluoro-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)-12-fluoro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 139675776) is (8R,9S,10R,13S,14S)-12-fluoro-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)-12-fluoro-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)-12-fluoro-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(F)[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)-12-fluoro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is AQOAIPAOHWVENA-WGNFWURHSA-N. The full InChI is InChI=1S/C20H23FO2/c1-11-8-13-14-4-5-18(23)20(14,3)17(21)10-16(13)19(2)7-6-12(22)9-15(11)19/h6-7,9,13-14,16-17H,1,4-5,8,10H2,2-3H3/t13-,14-,16-,17?,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-12-fluoro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-12-fluoro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 314.40 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-12-fluoro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 139675776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).