N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide

C25H26N4O6 — CID 51667018

IUPACN-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide
SMILESC[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O6/c1-25-9-8-20-19-5-3-18(30)12-14(19)2-4-21(20)22(25)6-7-23(25)26-27-24(31)15-10-16(28(32)33)13-17(11-15)29(34)35/h3,5,10-13,20-22,30H,2,4,6-9H2,1H3,(H,27,31)/b26-23-/t20-,21+,22+,25-/m1/s1
InChIKeyWMVYBBWDFRHJPT-HKNJRGNXSA-N
MW478.51 g/mol
LogP4.85
Rot. Bonds4

About N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide

N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide (PubChem CID 51667018) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide
PubChem CID51667018
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC NameN-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide
SMILESC[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O6/c1-25-9-8-20-19-5-3-18(30)12-14(19)2-4-21(20)22(25)6-7-23(25)26-27-24(31)15-10-16(28(32)33)13-17(11-15)29(34)35/h3,5,10-13,20-22,30H,2,4,6-9H2,1H3,(H,27,31)/b26-23-/t20-,21+,22+,25-/m1/s1
InChIKeyWMVYBBWDFRHJPT-HKNJRGNXSA-N
XLogP4.85
TPSA147.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.85
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'}

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Related Compounds

N-[(Z)-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide
CID 51667019
(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
N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide
CID 118501443
(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
(17Z)-17-(dimethylhydrazinylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 5385941
2-[(E)-[(8S,9R,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetic acid
CID 98083554
(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
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(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
(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane;(13S,17E)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 172965022
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide?
The IUPAC name of N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide (CID 51667018) is N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide is C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide?
The InChIKey is WMVYBBWDFRHJPT-HKNJRGNXSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-25-9-8-20-19-5-3-18(30)12-14(19)2-4-21(20)22(25)6-7-23(25)26-27-24(31)15-10-16(28(32)33)13-17(11-15)29(34)35/h3,5,10-13,20-22,30H,2,4,6-9H2,1H3,(H,27,31)/b26-23-/t20-,21+,22+,25-/m1/s1.
What are the key properties of N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide?
N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide has a molecular weight of 478.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]-3,5-dinitrobenzamide is sourced from PubChem (CID 51667018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).