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

C40H55N7O9 — CID 91364234

IUPACtrans-(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2[C@H](CC/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C([C@@]3(C)CC[C@H](O)CC3=CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@@]21C
InChIInChI=1S/C40H55N7O9/c1-25(2)7-6-8-26(3)32-11-12-33-31(17-20-42-43-36-14-10-29(45(51)52)23-38(36)47(55)56)34(16-19-40(32,33)5)39(4)18-15-30(48)21-27(39)24-41-35-13-9-28(44(49)50)22-37(35)46(53)54/h9-10,13-14,22-26,30-34,41,48H,6-8,11-12,15-21H2,1-5H3/b27-24?,43-42+/t26-,30+,31+,32-,33?,34?,39+,40-/m1/s1
InChIKeyBOBPVJDTFOTOPN-UJNHTYOBSA-N
MW777.92 g/mol
LogP10.86
Rot. Bonds16

About 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

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 (PubChem CID 91364234) has the molecular formula C40H55N7O9 and a molecular weight of 777.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID91364234
Molecular FormulaC40H55N7O9
Molecular Weight777.92 g/mol
Exact Mass777.41
IUPAC Nametrans-(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2[C@H](CC/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C([C@@]3(C)CC[C@H](O)CC3=CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@@]21C
InChIInChI=1S/C40H55N7O9/c1-25(2)7-6-8-26(3)32-11-12-33-31(17-20-42-43-36-14-10-29(45(51)52)23-38(36)47(55)56)34(16-19-40(32,33)5)39(4)18-15-30(48)21-27(39)24-41-35-13-9-28(44(49)50)22-37(35)46(53)54/h9-10,13-14,22-26,30-34,41,48H,6-8,11-12,15-21H2,1-5H3/b27-24?,43-42+/t26-,30+,31+,32-,33?,34?,39+,40-/m1/s1
InChIKeyBOBPVJDTFOTOPN-UJNHTYOBSA-N
XLogP10.86
TPSA229.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.92
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline
CID 125031289
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
ethyl 2-[(3R,3aS,5aR,6S,7Z,9aS,9bR)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetate
CID 98547424
(3R,3aR,5bR,9aR,10S)-10-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol;(3R,3aR,5bR,8S)-10-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-ol;(3S,7Z,10R,13R,17R)-7-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 172976057
(3S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 91746649
actinium;(10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 59884221
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304
(3S,8S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171817101
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 638019
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7059635
(3S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142983773

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC[C@@H](C)[C@H]1CCC2[C@H](CC/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C([C@@]3(C)CC[C@H](O)CC3=CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is BOBPVJDTFOTOPN-UJNHTYOBSA-N. The full InChI is InChI=1S/C40H55N7O9/c1-25(2)7-6-8-26(3)32-11-12-33-31(17-20-42-43-36-14-10-29(45(51)52)23-38(36)47(55)56)34(16-19-40(32,33)5)39(4)18-15-30(48)21-27(39)24-41-35-13-9-28(44(49)50)22-37(35)46(53)54/h9-10,13-14,22-26,30-34,41,48H,6-8,11-12,15-21H2,1-5H3/b27-24?,43-42+/t26-,30+,31+,32-,33?,34?,39+,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 777.92 g/mol, XLogP of 10.86, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91364234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).