(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

C24H30N4O — CID 124837364

IUPAC(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
SMILESCCn1cc(/C=N\N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cn1
InChIInChI=1S/C24H30N4O/c1-3-28-15-16(14-26-28)13-25-27-23-9-8-22-21-6-4-17-12-18(29)5-7-19(17)20(21)10-11-24(22,23)2/h5,7,12-15,20-22,29H,3-4,6,8-11H2,1-2H3/b25-13-,27-23-/t20-,21-,22-,24-/m1/s1
InChIKeyGRGPFDIQHWNPSQ-BJPDCBJJSA-N
MW390.53 g/mol
LogP4.94
Rot. Bonds3

About (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

(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 (PubChem CID 124837364) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124837364
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name(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
SMILESCCn1cc(/C=N\N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cn1
InChIInChI=1S/C24H30N4O/c1-3-28-15-16(14-26-28)13-25-27-23-9-8-22-21-6-4-17-12-18(29)5-7-19(17)20(21)10-11-24(22,23)2/h5,7,12-15,20-22,29H,3-4,6,8-11H2,1-2H3/b25-13-,27-23-/t20-,21-,22-,24-/m1/s1
InChIKeyGRGPFDIQHWNPSQ-BJPDCBJJSA-N
XLogP4.94
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.94
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'}

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Related Compounds

(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,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,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,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
(8R,9R,13R,14R,16E)-16-[(1-ethylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 100809048
(8R,9R,13S,14R,16E,17R)-16-[(1-ethylpyrazol-4-yl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 95564495
(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,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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(/C=N\N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cn1.
What is the InChIKey of (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?
The InChIKey is GRGPFDIQHWNPSQ-BJPDCBJJSA-N. The full InChI is InChI=1S/C24H30N4O/c1-3-28-15-16(14-26-28)13-25-27-23-9-8-22-21-6-4-17-12-18(29)5-7-19(17)20(21)10-11-24(22,23)2/h5,7,12-15,20-22,29H,3-4,6,8-11H2,1-2H3/b25-13-,27-23-/t20-,21-,22-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.53 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124837364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).