(3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol

C36H55ClN2O2 — CID 162660226

IUPAC(3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5cccc(Cl)c5)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C36H55ClN2O2/c1-31(2)16-10-17-36(8,41-31)25-13-19-35(7)30(25)26(40)22-28-33(5)18-15-29(39-38-24-12-9-11-23(37)21-24)32(3,4)27(33)14-20-34(28,35)6/h9,11-12,21,25-28,30,38,40H,10,13-20,22H2,1-8H3/b39-29+/t25-,26+,27-,28+,30-,33-,34+,35+,36+/m0/s1
InChIKeyAIQJRBPIYOHNHD-AUYNSLCPSA-N
MW583.30 g/mol
LogP9.50
Rot. Bonds3

About (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol

(3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol (PubChem CID 162660226) has the molecular formula C36H55ClN2O2 and a molecular weight of 583.30 g/mol. Its IUPAC name is (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol.

Molecular Properties

Compound Name(3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol
PubChem CID162660226
Molecular FormulaC36H55ClN2O2
Molecular Weight583.30 g/mol
Exact Mass582.40
IUPAC Name(3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5cccc(Cl)c5)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C36H55ClN2O2/c1-31(2)16-10-17-36(8,41-31)25-13-19-35(7)30(25)26(40)22-28-33(5)18-15-29(39-38-24-12-9-11-23(37)21-24)32(3,4)27(33)14-20-34(28,35)6/h9,11-12,21,25-28,30,38,40H,10,13-20,22H2,1-8H3/b39-29+/t25-,26+,27-,28+,30-,33-,34+,35+,36+/m0/s1
InChIKeyAIQJRBPIYOHNHD-AUYNSLCPSA-N
XLogP9.50
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.30
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol with MolForge

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Related Compounds

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CID 44582915
[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
CID 171351094
[(3S,5R,8R,9S,10R,12R,13R,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
CID 171351242
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CID 171356894
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]oxane-3,4,5-triol
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CID 79865179
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CID 56838225
[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102008673
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Frequently Asked Questions

What is the IUPAC name of (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol?
The IUPAC name of (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol (CID 162660226) is (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol.
What is the SMILES notation for (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol?
The canonical SMILES for (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5cccc(Cl)c5)C(C)(C)[C@@H]4CC[C@]23C)O1.
What is the InChIKey of (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol?
The InChIKey is AIQJRBPIYOHNHD-AUYNSLCPSA-N. The full InChI is InChI=1S/C36H55ClN2O2/c1-31(2)16-10-17-36(8,41-31)25-13-19-35(7)30(25)26(40)22-28-33(5)18-15-29(39-38-24-12-9-11-23(37)21-24)32(3,4)27(33)14-20-34(28,35)6/h9,11-12,21,25-28,30,38,40H,10,13-20,22H2,1-8H3/b39-29+/t25-,26+,27-,28+,30-,33-,34+,35+,36+/m0/s1.
What are the key properties of (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol?
(3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol has a molecular weight of 583.30 g/mol, XLogP of 9.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol is sourced from PubChem (CID 162660226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).