(8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C25H23F5N2O — CID 124770736

IUPAC(8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N/N=C\c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H23F5N2O/c1-25-9-8-15-14-5-3-13(33)10-12(14)2-4-16(15)18(25)6-7-19(25)32-31-11-17-20(26)22(28)24(30)23(29)21(17)27/h3,5,10-11,15-16,18,33H,2,4,6-9H2,1H3/b31-11-,32-19-/t15-,16+,18-,25+/m1/s1
InChIKeyMZASFPZPUCODOP-NGIFOMBPSA-N
MW462.46 g/mol
LogP6.42
Rot. Bonds2

About (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 124770736) has the molecular formula C25H23F5N2O and a molecular weight of 462.46 g/mol. Its IUPAC name is (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID124770736
Molecular FormulaC25H23F5N2O
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name(8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N/N=C\c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H23F5N2O/c1-25-9-8-15-14-5-3-13(33)10-12(14)2-4-16(15)18(25)6-7-19(25)32-31-11-17-20(26)22(28)24(30)23(29)21(17)27/h3,5,10-11,15-16,18,33H,2,4,6-9H2,1H3/b31-11-,32-19-/t15-,16+,18-,25+/m1/s1
InChIKeyMZASFPZPUCODOP-NGIFOMBPSA-N
XLogP6.42
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11895813
(8R,9S,13S,14R,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 124765085
(8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 29057063
(8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 129440106
(8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 177401420
(8S,9S,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893682
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
(8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 100806710
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
(8R,9S,13R,14R,17Z)-17-[(Z)-(1,3-dimethylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 98659134
(8S,9S,13R,14S,17Z)-13-methyl-17-(methylhydrazinylidene)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 51412421
(8R,9S,13R,14R,17Z)-17-[(Z)-(1-ethylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 124837364

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 124770736) is (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N/N=C\c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is MZASFPZPUCODOP-NGIFOMBPSA-N. The full InChI is InChI=1S/C25H23F5N2O/c1-25-9-8-15-14-5-3-13(33)10-12(14)2-4-16(15)18(25)6-7-19(25)32-31-11-17-20(26)22(28)24(30)23(29)21(17)27/h3,5,10-11,15-16,18,33H,2,4,6-9H2,1H3/b31-11-,32-19-/t15-,16+,18-,25+/m1/s1.
What are the key properties of (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 462.46 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 124770736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).