17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C26H33FN2O — CID 3566253

IUPAC17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(=NN=Cc3ccc(F)cc3)CCC12
InChIInChI=1S/C26H33FN2O/c1-25-13-11-20(30)15-18(25)5-8-21-22-9-10-24(26(22,2)14-12-23(21)25)29-28-16-17-3-6-19(27)7-4-17/h3-7,16,20-23,30H,8-15H2,1-2H3
InChIKeyAMLPMOKTYSXKFI-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.92
Rot. Bonds2

About 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 3566253) has the molecular formula C26H33FN2O and a molecular weight of 408.56 g/mol. Its IUPAC name is 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID3566253
Molecular FormulaC26H33FN2O
Molecular Weight408.56 g/mol
Exact Mass408.26
IUPAC Name17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(=NN=Cc3ccc(F)cc3)CCC12
InChIInChI=1S/C26H33FN2O/c1-25-13-11-20(30)15-18(25)5-8-21-22-9-10-24(26(22,2)14-12-23(21)25)29-28-16-17-3-6-19(27)7-4-17/h3-7,16,20-23,30H,8-15H2,1-2H3
InChIKeyAMLPMOKTYSXKFI-UHFFFAOYSA-N
XLogP5.92
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 122190080
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162382709
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[3-(4-fluorophenyl)propanimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162382720
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(E)-C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163249519
17-[(E)-C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167063785
20-(2-Phenylethyl)imino-pregn-5-en-3beta-ol
CID 129883586
(3S,8R,9R,10S,13S,14R)-17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 1589043
10,13-Dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 4508543
17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 4994008
(3R,8R,9S,10R,13R,14R)-17-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5577729
(3S,8S,9R,10R,13S,14R,17Z)-17-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 7238024
(3S,8S,9S,10R,13S,14R,17Z)-17-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 7238026

Frequently Asked Questions

What is the IUPAC name of 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 3566253) is 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is CC12CCC(O)CC1=CCC1C2CCC2(C)C(=NN=Cc3ccc(F)cc3)CCC12.
What is the InChIKey of 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is AMLPMOKTYSXKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O/c1-25-13-11-20(30)15-18(25)5-8-21-22-9-10-24(26(22,2)14-12-23(21)25)29-28-16-17-3-6-19(27)7-4-17/h3-7,16,20-23,30H,8-15H2,1-2H3.
What are the key properties of 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 408.56 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 3566253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).