(3S,8R,9R,10R,13S,14S,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

C26H33FN2O — CID 11891830

IUPAC(3S,8R,9R,10R,13S,14S,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
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccc(F)cc3)CC[C@@H]12
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/b28-16-,29-24-/t20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyAMLPMOKTYSXKFI-IXMKCYMDSA-N
MW408.56 g/mol
LogP5.92
Rot. Bonds2

About (3S,8R,9R,10R,13S,14S,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

(3S,8R,9R,10R,13S,14S,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 (PubChem CID 11891830) has the molecular formula C26H33FN2O and a molecular weight of 408.56 g/mol. Its IUPAC name is (3S,8R,9R,10R,13S,14S,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.

Molecular Properties

Compound Name(3S,8R,9R,10R,13S,14S,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
PubChem CID11891830
Molecular FormulaC26H33FN2O
Molecular Weight408.56 g/mol
Exact Mass408.26
IUPAC Name(3S,8R,9R,10R,13S,14S,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
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccc(F)cc3)CC[C@@H]12
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/b28-16-,29-24-/t20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyAMLPMOKTYSXKFI-IXMKCYMDSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9R,10R,13S,14S,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?
The IUPAC name of (3S,8R,9R,10R,13S,14S,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 11891830) is (3S,8R,9R,10R,13S,14S,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.
What is the SMILES notation for (3S,8R,9R,10R,13S,14S,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?
The canonical SMILES for (3S,8R,9R,10R,13S,14S,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 is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccc(F)cc3)CC[C@@H]12.
What is the InChIKey of (3S,8R,9R,10R,13S,14S,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?
The InChIKey is AMLPMOKTYSXKFI-IXMKCYMDSA-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/b28-16-,29-24-/t20-,21-,22-,23+,25-,26-/m0/s1.
What are the key properties of (3S,8R,9R,10R,13S,14S,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?
(3S,8R,9R,10R,13S,14S,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 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 (3S,8R,9R,10R,13S,14S,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 is sourced from PubChem (CID 11891830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).