3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C31H46N4O6 — CID 98547405

IUPAC3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC(C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC/C(=N\Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@](C)(CCC(=O)O)[C@@H]3CC[C@@]21C
InChIInChI=1S/C31H46N4O6/c1-19(2)6-7-20(3)23-10-11-24-22-9-13-28(31(5,17-15-29(36)37)25(22)14-16-30(23,24)4)33-32-26-12-8-21(34(38)39)18-27(26)35(40)41/h8,12,18-20,22-25,32H,6-7,9-11,13-17H2,1-5H3,(H,36,37)/b33-28+/t20-,22-,23+,24+,25-,30-,31+/m1/s1
InChIKeyWQDALKISFBUVFX-HUGWIHAQSA-N
MW570.73 g/mol
LogP8.07
Rot. Bonds11

About 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 98547405) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID98547405
Molecular FormulaC31H46N4O6
Molecular Weight570.73 g/mol
Exact Mass570.34
IUPAC Name3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC(C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC/C(=N\Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@](C)(CCC(=O)O)[C@@H]3CC[C@@]21C
InChIInChI=1S/C31H46N4O6/c1-19(2)6-7-20(3)23-10-11-24-22-9-13-28(31(5,17-15-29(36)37)25(22)14-16-30(23,24)4)33-32-26-12-8-21(34(38)39)18-27(26)35(40)41/h8,12,18-20,22-25,32H,6-7,9-11,13-17H2,1-5H3,(H,36,37)/b33-28+/t20-,22-,23+,24+,25-,30-,31+/m1/s1
InChIKeyWQDALKISFBUVFX-HUGWIHAQSA-N
XLogP8.07
TPSA147.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 58.07
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 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid with MolForge

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Related Compounds

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
4-[(3R,3aR,5aS,6R,7E,9aS,9bS)-7-hydroxyimino-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid
CID 87226453
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
(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
3-[(3R,3aR,5aR,6R,9aR,9bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11874495
(NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
CID 71529666
N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
CID 87226563
(4R)-4-[(3R,3aR,5bR,8S,9aR,10S)-10-[(2,4-dinitroanilino)methyliminomethyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-3-yl]pentanoic acid
CID 173483169
(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
CID 169437208
3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 6390949
4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 78171628
2,4-dinitro-N-[(Z)-[(1S,5R)-1,8,8-trimethyl-2-bicyclo[3.2.1]octanylidene]amino]aniline
CID 23376292

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 98547405) is 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is CC(C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC/C(=N\Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@](C)(CCC(=O)O)[C@@H]3CC[C@@]21C.
What is the InChIKey of 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is WQDALKISFBUVFX-HUGWIHAQSA-N. The full InChI is InChI=1S/C31H46N4O6/c1-19(2)6-7-20(3)23-10-11-24-22-9-13-28(31(5,17-15-29(36)37)25(22)14-16-30(23,24)4)33-32-26-12-8-21(34(38)39)18-27(26)35(40)41/h8,12,18-20,22-25,32H,6-7,9-11,13-17H2,1-5H3,(H,36,37)/b33-28+/t20-,22-,23+,24+,25-,30-,31+/m1/s1.
What are the key properties of 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 570.73 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 98547405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).