(3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

C23H33FN2O3 — CID 87120615

IUPAC(3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
SMILESCC12CCC3C(CC(=O)C4C/C(=N\OC5CCNC5)CCC43C)C1CC(F)C2=O
InChIInChI=1S/C23H33FN2O3/c1-22-6-3-13(26-29-14-5-8-25-12-14)9-18(22)20(27)10-15-16(22)4-7-23(2)17(15)11-19(24)21(23)28/h14-19,25H,3-12H2,1-2H3/b26-13-
InChIKeyZYENLWFXSGHRFV-ZMFRSBBQSA-N
MW404.53 g/mol
LogP3.46
Rot. Bonds2

About (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

(3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione (PubChem CID 87120615) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

Compound Name(3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
PubChem CID87120615
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name(3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
SMILESCC12CCC3C(CC(=O)C4C/C(=N\OC5CCNC5)CCC43C)C1CC(F)C2=O
InChIInChI=1S/C23H33FN2O3/c1-22-6-3-13(26-29-14-5-8-25-12-14)9-18(22)20(27)10-15-16(22)4-7-23(2)17(15)11-19(24)21(23)28/h14-19,25H,3-12H2,1-2H3/b26-13-
InChIKeyZYENLWFXSGHRFV-ZMFRSBBQSA-N
XLogP3.46
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione with MolForge

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Related Compounds

(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951330
16-fluoro-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 123359345
(3E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87653982
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128932
(3E,5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 24948930
(3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
CID 87655883
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione
CID 173128990
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol;hydrochloride
CID 173129127
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride
CID 173128989
(3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56654683
(3E,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87654032
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 140542557

Frequently Asked Questions

What is the IUPAC name of (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione?
The IUPAC name of (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione (CID 87120615) is (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione.
What is the SMILES notation for (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione?
The canonical SMILES for (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione is CC12CCC3C(CC(=O)C4C/C(=N\OC5CCNC5)CCC43C)C1CC(F)C2=O.
What is the InChIKey of (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione?
The InChIKey is ZYENLWFXSGHRFV-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-22-6-3-13(26-29-14-5-8-25-12-14)9-18(22)20(27)10-15-16(22)4-7-23(2)17(15)11-19(24)21(23)28/h14-19,25H,3-12H2,1-2H3/b26-13-.
What are the key properties of (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione?
(3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 404.53 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 87120615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).