trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one

C33H50N4O6 — CID 172931356

IUPACtrans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one
SMILESCC(C)CCCC[C@H]1CCC2[C@H](C/C=N/N(C)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C([C@@]3(C)CC[C@H](O)CC3=O)CC[C@@]21C
InChIInChI=1S/C33H50N4O6/c1-22(2)8-6-7-9-23-10-12-27-26(28(15-18-32(23,27)3)33(4)17-14-25(38)21-31(33)39)16-19-34-35(5)29-13-11-24(36(40)41)20-30(29)37(42)43/h11,13,19-20,22-23,25-28,38H,6-10,12,14-18,21H2,1-5H3/b34-19+/t23-,25-,26-,27?,28?,32+,33+/m0/s1
InChIKeyARFXGHNFRVKWIS-GVCZZFNSSA-N
MW598.79 g/mol
LogP7.71
Rot. Bonds12

About trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one

trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one (PubChem CID 172931356) has the molecular formula C33H50N4O6 and a molecular weight of 598.79 g/mol. Its IUPAC name is trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one
PubChem CID172931356
Molecular FormulaC33H50N4O6
Molecular Weight598.79 g/mol
Exact Mass598.37
IUPAC Nametrans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one
SMILESCC(C)CCCC[C@H]1CCC2[C@H](C/C=N/N(C)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C([C@@]3(C)CC[C@H](O)CC3=O)CC[C@@]21C
InChIInChI=1S/C33H50N4O6/c1-22(2)8-6-7-9-23-10-12-27-26(28(15-18-32(23,27)3)33(4)17-14-25(38)21-31(33)39)16-19-34-35(5)29-13-11-24(36(40)41)20-30(29)37(42)43/h11,13,19-20,22-23,25-28,38H,6-10,12,14-18,21H2,1-5H3/b34-19+/t23-,25-,26-,27?,28?,32+,33+/m0/s1
InChIKeyARFXGHNFRVKWIS-GVCZZFNSSA-N
XLogP7.71
TPSA139.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one with MolForge

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Related Compounds

N-[(E)-[(3S,3aR,5bR,8S,9aR,10S)-9a-ethoxy-8-methoxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-10-yl]methylideneamino]-N-methyl-2,4-dinitroaniline
CID 143015297
trans-(1S,4R)-4-[(1R,4S,7aR)-4-[2-[(2,4-dinitrophenyl)diazenyl]ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2,4-dinitroanilino)methylidene]-4-methylcyclohexan-1-ol
CID 91364234
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
4-[(1S,7aR)-4-[2-[(2-amino-4-nitrophenyl)hydrazinylidene]ethyl]-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanoic acid
CID 143014793
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde
CID 143014807
2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde
CID 143014812
3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134106018
3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene
CID 145294903
10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184
ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230534

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one (CID 172931356) is trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one is CC(C)CCCC[C@H]1CCC2[C@H](C/C=N/N(C)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C([C@@]3(C)CC[C@H](O)CC3=O)CC[C@@]21C.
What is the InChIKey of trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one?
The InChIKey is ARFXGHNFRVKWIS-GVCZZFNSSA-N. The full InChI is InChI=1S/C33H50N4O6/c1-22(2)8-6-7-9-23-10-12-27-26(28(15-18-32(23,27)3)33(4)17-14-25(38)21-31(33)39)16-19-34-35(5)29-13-11-24(36(40)41)20-30(29)37(42)43/h11,13,19-20,22-23,25-28,38H,6-10,12,14-18,21H2,1-5H3/b34-19+/t23-,25-,26-,27?,28?,32+,33+/m0/s1.
What are the key properties of trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one?
trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one has a molecular weight of 598.79 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-2-[(1S,4S,7aR)-4-[(2E)-2-[(2,4-dinitrophenyl)-methylhydrazinylidene]ethyl]-7a-methyl-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-hydroxy-2-methylcyclohexan-1-one is sourced from PubChem (CID 172931356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).