(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

C20H24FNO2 — CID 57079765

IUPAC(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C(F)=C[C@@]2(C)C1C(=C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H24FNO2/c1-10-8-11-12-4-5-15(23)19(12,2)7-6-13(11)20(3)9-14(21)18(24)17(22)16(10)20/h9,11-13,16,22H,1,4-8H2,2-3H3/b22-17-/t11-,12-,13-,16?,19-,20+/m0/s1
InChIKeyFROVMARCCMUSHB-HFCDPHDESA-N
MW329.42 g/mol
LogP4.04
Rot. Bonds

About (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57079765) has the molecular formula C20H24FNO2 and a molecular weight of 329.42 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57079765
Molecular FormulaC20H24FNO2
Molecular Weight329.42 g/mol
Exact Mass329.18
IUPAC Name(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C(F)=C[C@@]2(C)C1C(=C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H24FNO2/c1-10-8-11-12-4-5-15(23)19(12,2)7-6-13(11)20(3)9-14(21)18(24)17(22)16(10)20/h9,11-13,16,22H,1,4-8H2,2-3H3/b22-17-/t11-,12-,13-,16?,19-,20+/m0/s1
InChIKeyFROVMARCCMUSHB-HFCDPHDESA-N
XLogP4.04
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(6S,8R,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 13990942
(6R,8R,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 13990943
17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 9996560
(2R,8R,9S,10R,13S,14S)-2-fluoro-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14077737
(17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44356163
17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44356316
17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 44356348
progesterone-20-(O-methyloxime)
CID 9577162
Progesterone 20-oxime
CID 12019760
(3E)-Pregn-4-ene-3,20-dione 3-oxime
CID 44217130
[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] acetate
CID 70695056
3-hydroxyimino-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 494006

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (CID 57079765) is (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C(F)=C[C@@]2(C)C1C(=C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is FROVMARCCMUSHB-HFCDPHDESA-N. The full InChI is InChI=1S/C20H24FNO2/c1-10-8-11-12-4-5-15(23)19(12,2)7-6-13(11)20(3)9-14(21)18(24)17(22)16(10)20/h9,11-13,16,22H,1,4-8H2,2-3H3/b22-17-/t11-,12-,13-,16?,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 329.42 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57079765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).