4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide

C26H35NO4 — CID 163166749

About 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide

4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide (PubChem CID 163166749) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
• PubChem CID: 163166749
• Molecular Formula: C26H35NO4
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.26
• IUPAC Name: 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
• SMILES: CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C(=O)Oc3ccc([NH+]([O-])O)cc3)[C@@H]1CC2
• InChI: InChI=1S/C26H35NO4/c1-17(2)18-6-12-22-19(16-18)7-13-23-25(22,3)14-5-15-26(23,4)24(28)31-21-10-8-20(9-11-21)27(29)30/h8-11,16-17,23,27,29H,5-7,12-15H2,1-4H3/t23-,25-,26-/m1/s1
• InChIKey: TUDPFEOKDFAZEA-LGPLSSKUSA-N
• XLogP: 5.27
• TPSA: 74.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide?

The IUPAC name of 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide (CID 163166749) is 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide?

The canonical SMILES for 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide is CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C(=O)Oc3ccc([NH+]([O-])O)cc3)[C@@H]1CC2.

What is the InChIKey of 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide?

The InChIKey is TUDPFEOKDFAZEA-LGPLSSKUSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17(2)18-6-12-22-19(16-18)7-13-23-25(22,3)14-5-15-26(23,4)24(28)31-21-10-8-20(9-11-21)27(29)30/h8-11,16-17,23,27,29H,5-7,12-15H2,1-4H3/t23-,25-,26-/m1/s1.

What are the key properties of 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide?

4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide has a molecular weight of 425.57 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163166749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).