N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide

C36H46N4O3 — CID 138394267

IUPACN-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide
SMILESC[C@]12CC(C=NNC(=O)Cc3ccccc3)C(=NNC(=O)Cc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C36H46N4O3/c1-35-18-17-30-28(29(35)15-16-32(35)41)14-13-27-21-31(38-40-34(43)20-25-11-7-4-8-12-25)26(22-36(27,30)2)23-37-39-33(42)19-24-9-5-3-6-10-24/h3-12,23,26-30,32,41H,13-22H2,1-2H3,(H,39,42)(H,40,43)/t26?,27-,28-,29-,30-,32-,35-,36-/m0/s1
InChIKeyPUEXDWCDRXHVDK-XXYCOUBBSA-N
MW582.79 g/mol
LogP5.68
Rot. Bonds7

About N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide

N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide (PubChem CID 138394267) has the molecular formula C36H46N4O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide
PubChem CID138394267
Molecular FormulaC36H46N4O3
Molecular Weight582.79 g/mol
Exact Mass582.36
IUPAC NameN-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide
SMILESC[C@]12CC(C=NNC(=O)Cc3ccccc3)C(=NNC(=O)Cc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C36H46N4O3/c1-35-18-17-30-28(29(35)15-16-32(35)41)14-13-27-21-31(38-40-34(43)20-25-11-7-4-8-12-25)26(22-36(27,30)2)23-37-39-33(42)19-24-9-5-3-6-10-24/h3-12,23,26-30,32,41H,13-22H2,1-2H3,(H,39,42)(H,40,43)/t26?,27-,28-,29-,30-,32-,35-,36-/m0/s1
InChIKeyPUEXDWCDRXHVDK-XXYCOUBBSA-N
XLogP5.68
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 55.68
H-Bond Donors ≤ 53
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 N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide?
The IUPAC name of N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide (CID 138394267) is N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide is C[C@]12CC(C=NNC(=O)Cc3ccccc3)C(=NNC(=O)Cc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide?
The InChIKey is PUEXDWCDRXHVDK-XXYCOUBBSA-N. The full InChI is InChI=1S/C36H46N4O3/c1-35-18-17-30-28(29(35)15-16-32(35)41)14-13-27-21-31(38-40-34(43)20-25-11-7-4-8-12-25)26(22-36(27,30)2)23-37-39-33(42)19-24-9-5-3-6-10-24/h3-12,23,26-30,32,41H,13-22H2,1-2H3,(H,39,42)(H,40,43)/t26?,27-,28-,29-,30-,32-,35-,36-/m0/s1.
What are the key properties of N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide?
N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide has a molecular weight of 582.79 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-[(2-phenylacetyl)hydrazinylidene]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 138394267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).