(1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one

C20H27FO — CID 70362974

IUPAC(1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CCC/C(=C\F)[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C20H27FO/c1-19-11-10-17-15(16(19)8-9-18(19)22)7-6-13-4-3-5-14(12-21)20(13,17)2/h4,12,15-17H,3,5-11H2,1-2H3/b14-12+/t15-,16-,17-,19-,20+/m0/s1
InChIKeyMAJVDINOVIDRRD-IFEXDLRHSA-N
MW302.43 g/mol
LogP5.37
Rot. Bonds

About (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one

(1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one (PubChem CID 70362974) has the molecular formula C20H27FO and a molecular weight of 302.43 g/mol. Its IUPAC name is (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one
PubChem CID70362974
Molecular FormulaC20H27FO
Molecular Weight302.43 g/mol
Exact Mass302.20
IUPAC Name(1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CCC/C(=C\F)[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C20H27FO/c1-19-11-10-17-15(16(19)8-9-18(19)22)7-6-13-4-3-5-14(12-21)20(13,17)2/h4,12,15-17H,3,5-11H2,1-2H3/b14-12+/t15-,16-,17-,19-,20+/m0/s1
InChIKeyMAJVDINOVIDRRD-IFEXDLRHSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.43
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 70591357
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
CID 58356492
CID 58356492
(3R,8R,10R,13S,14S)-3-amino-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 148678757
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
1-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 23320166
(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
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(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,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498
(8R,9R,10S,13R,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 908526

Frequently Asked Questions

What is the IUPAC name of (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one (CID 70362974) is (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3[C@@H](CCC4=CCC/C(=C\F)[C@@]43C)[C@@H]1CCC2=O.
What is the InChIKey of (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one?
The InChIKey is MAJVDINOVIDRRD-IFEXDLRHSA-N. The full InChI is InChI=1S/C20H27FO/c1-19-11-10-17-15(16(19)8-9-18(19)22)7-6-13-4-3-5-14(12-21)20(13,17)2/h4,12,15-17H,3,5-11H2,1-2H3/b14-12+/t15-,16-,17-,19-,20+/m0/s1.
What are the key properties of (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one?
(1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one has a molecular weight of 302.43 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 70362974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).