(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

C25H34N4O5 — CID 20845943

IUPAC(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@@H]12
InChIInChI=1S/C25H34N4O5/c1-24-11-9-17(30)13-15(24)3-5-18-19-6-8-23(25(19,2)12-10-20(18)24)27-26-21-7-4-16(28(31)32)14-22(21)29(33)34/h4,7,14-15,17-20,26,30H,3,5-6,8-13H2,1-2H3/b27-23-/t15-,17-,18+,19+,20+,24+,25+/m1/s1
InChIKeyFTLREWFXBTYMQV-DBBCMMSQSA-N
MW470.57 g/mol
LogP5.67
Rot. Bonds4

About (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 20845943) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID20845943
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@@H]12
InChIInChI=1S/C25H34N4O5/c1-24-11-9-17(30)13-15(24)3-5-18-19-6-8-23(25(19,2)12-10-20(18)24)27-26-21-7-4-16(28(31)32)14-22(21)29(33)34/h4,7,14-15,17-20,26,30H,3,5-6,8-13H2,1-2H3/b27-23-/t15-,17-,18+,19+,20+,24+,25+/m1/s1
InChIKeyFTLREWFXBTYMQV-DBBCMMSQSA-N
XLogP5.67
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10670593
[(E)-[(3R,5S,8S,9S,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 172972320
[(3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]urea
CID 3733301
N-[(Z)-[(5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 134089888
N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 11903109
(3S,8R,9S,10S,13S,14S)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123497136
2,4-dinitro-N-[(Z)-[(1S,5R)-1,8,8-trimethyl-2-bicyclo[3.2.1]octanylidene]amino]aniline
CID 23376292
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 20845943) is (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@@H]12.
What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is FTLREWFXBTYMQV-DBBCMMSQSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-24-11-9-17(30)13-15(24)3-5-18-19-6-8-23(25(19,2)12-10-20(18)24)27-26-21-7-4-16(28(31)32)14-22(21)29(33)34/h4,7,14-15,17-20,26,30H,3,5-6,8-13H2,1-2H3/b27-23-/t15-,17-,18+,19+,20+,24+,25+/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 470.57 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 20845943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).