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

C36H56N4O6 — CID 143015297

About 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

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 (PubChem CID 143015297) has the molecular formula C36H56N4O6 and a molecular weight of 640.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143015297
• Molecular Formula: C36H56N4O6
• Molecular Weight: 640.87 g/mol
• Exact Mass: 640.42
• IUPAC Name: 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
• SMILES: CCO[C@@]12C[C@@H](OC)CC[C@]1(C)C1CC[C@@]3(C)C(CC[C@@H]3CCCCC(C)C)C1C2/C=N/N(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C36H56N4O6/c1-8-46-36-22-27(45-7)17-20-35(36,5)29-18-19-34(4)25(12-10-9-11-24(2)3)13-15-28(34)33(29)30(36)23-37-38(6)31-16-14-26(39(41)42)21-32(31)40(43)44/h14,16,21,23-25,27-30,33H,8-13,15,17-20,22H2,1-7H3/b37-23+/t25-,27-,28?,29?,30?,33?,34+,35+,36+/m0/s1
• InChIKey: REGDWYMHQYCQGG-BMHUAGKBSA-N
• XLogP: 8.81
• TPSA: 120.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.87
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCO[C@@]12C[C@@H](OC)CC[C@]1(C)C1CC[C@@]3(C)C(CC[C@@H]3CCCCC(C)C)C1C2/C=N/N(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 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?

The InChIKey is REGDWYMHQYCQGG-BMHUAGKBSA-N. The full InChI is InChI=1S/C36H56N4O6/c1-8-46-36-22-27(45-7)17-20-35(36,5)29-18-19-34(4)25(12-10-9-11-24(2)3)13-15-28(34)33(29)30(36)23-37-38(6)31-16-14-26(39(41)42)21-32(31)40(43)44/h14,16,21,23-25,27-30,33H,8-13,15,17-20,22H2,1-7H3/b37-23+/t25-,27-,28?,29?,30?,33?,34+,35+,36+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 640.87 g/mol, XLogP of 8.81, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 143015297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).