(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C21H27FO3 — CID 54217210

IUPAC(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCOC1=C2C(=CF)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIInChI=1S/C21H27FO3/c1-20-8-6-15-13(14(20)4-5-17(20)24)10-12(11-22)18-19(25-3)16(23)7-9-21(15,18)2/h11,13-15H,4-10H2,1-3H3/t13-,14-,15-,20-,21+/m0/s1
InChIKeyQAAXDJVPPDVAJI-DZFIUHNSSA-N
MW346.44 g/mol
LogP4.52
Rot. Bonds1

About (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 54217210) has the molecular formula C21H27FO3 and a molecular weight of 346.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID54217210
Molecular FormulaC21H27FO3
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCOC1=C2C(=CF)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIInChI=1S/C21H27FO3/c1-20-8-6-15-13(14(20)4-5-17(20)24)10-12(11-22)18-19(25-3)16(23)7-9-21(15,18)2/h11,13-15H,4-10H2,1-3H3/t13-,14-,15-,20-,21+/m0/s1
InChIKeyQAAXDJVPPDVAJI-DZFIUHNSSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57292939
(8R,9R,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70401979
(8R,9S,10R,13S,14S,16S)-16-fluoro-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386734
(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631886
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18642043
3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 59877632
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate
CID 69134002
(3S,8R,9S,10R,13S,14S)-3-(fluoromethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 54455472
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 22086321
[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 57063288

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 54217210) is (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is COC1=C2C(=CF)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is QAAXDJVPPDVAJI-DZFIUHNSSA-N. The full InChI is InChI=1S/C21H27FO3/c1-20-8-6-15-13(14(20)4-5-17(20)24)10-12(11-22)18-19(25-3)16(23)7-9-21(15,18)2/h11,13-15H,4-10H2,1-3H3/t13-,14-,15-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 346.44 g/mol, XLogP of 4.52, 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-(fluoromethylidene)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 54217210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).