(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

C21H26FNO2 — CID 57053437

IUPAC(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=CF)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26FNO2/c1-11-8-16(24)19(23)18-12(10-22)9-13-14-4-5-17(25)20(14,2)7-6-15(13)21(11,18)3/h8,10,13-15,18,23H,4-7,9H2,1-3H3/b12-10?,23-19+/t13-,14-,15-,18?,20-,21+/m0/s1
InChIKeyLSLWJMQNSMFTNO-PSUBVTKISA-N
MW343.44 g/mol
LogP4.43
Rot. Bonds

About (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57053437) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-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)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57053437
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=CF)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26FNO2/c1-11-8-16(24)19(23)18-12(10-22)9-13-14-4-5-17(25)20(14,2)7-6-15(13)21(11,18)3/h8,10,13-15,18,23H,4-7,9H2,1-3H3/b12-10?,23-19+/t13-,14-,15-,18?,20-,21+/m0/s1
InChIKeyLSLWJMQNSMFTNO-PSUBVTKISA-N
XLogP4.43
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-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
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CID 449750

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-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)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (CID 57053437) is (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-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)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-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)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=CF)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)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is LSLWJMQNSMFTNO-PSUBVTKISA-N. The full InChI is InChI=1S/C21H26FNO2/c1-11-8-16(24)19(23)18-12(10-22)9-13-14-4-5-17(25)20(14,2)7-6-15(13)21(11,18)3/h8,10,13-15,18,23H,4-7,9H2,1-3H3/b12-10?,23-19+/t13-,14-,15-,18?,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 343.44 g/mol, XLogP of 4.43, 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)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57053437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).