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

C33H50N4O6 — CID 98547424

About 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

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 (PubChem CID 98547424) has the molecular formula C33H50N4O6 and a molecular weight of 598.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98547424
• Molecular Formula: C33H50N4O6
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.37
• IUPAC Name: 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
• SMILES: CCOC(=O)C[C@]1(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@H]2[C@H]3CC[C@H]([C@@H](C)CCCC(C)C)[C@]3(C)CC[C@H]21
• InChI: InChI=1S/C33H50N4O6/c1-7-43-31(38)20-33(6)27-17-18-32(5)25(22(4)10-8-9-21(2)3)13-14-26(32)24(27)12-16-30(33)35-34-28-15-11-23(36(39)40)19-29(28)37(41)42/h11,15,19,21-22,24-27,34H,7-10,12-14,16-18,20H2,1-6H3/b35-30-/t22-,24-,25+,26+,27+,32-,33-/m0/s1
• InChIKey: JVQNIONQLAHRAO-VTHMYPESSA-N
• XLogP: 8.55
• TPSA: 136.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C[C@]1(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@H]2[C@H]3CC[C@H]([C@@H](C)CCCC(C)C)[C@]3(C)CC[C@H]21.

What is the InChIKey of 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?

The InChIKey is JVQNIONQLAHRAO-VTHMYPESSA-N. The full InChI is InChI=1S/C33H50N4O6/c1-7-43-31(38)20-33(6)27-17-18-32(5)25(22(4)10-8-9-21(2)3)13-14-26(32)24(27)12-16-30(33)35-34-28-15-11-23(36(39)40)19-29(28)37(41)42/h11,15,19,21-22,24-27,34H,7-10,12-14,16-18,20H2,1-6H3/b35-30-/t22-,24-,25+,26+,27+,32-,33-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 598.79 g/mol, XLogP of 8.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98547424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).