2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide

C38H54N2O6 — CID 163175527

About 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide

2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide (PubChem CID 163175527) has the molecular formula C38H54N2O6 and a molecular weight of 634.86 g/mol. Its IUPAC name is 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide
• PubChem CID: 163175527
• Molecular Formula: C38H54N2O6
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.40
• IUPAC Name: 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide
• SMILES: CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)Nc5ccccc5[NH+]([O-])O)CC[C@]4(C)CC[C@@]23C)C1(C)C
• InChI: InChI=1S/C38H54N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)40(44)45/h9-12,21,25,29-31,40,44H,13-20,22H2,1-8H3,(H,39,43)/t25-,29-,30-,31-,34-,35+,36-,37+,38-/m1/s1
• InChIKey: XCBKVUVEMWFWLJ-JJGYOJKOSA-N
• XLogP: 6.94
• TPSA: 120.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.86
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide?

The IUPAC name of 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide (CID 163175527) is 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide is CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)Nc5ccccc5[NH+]([O-])O)CC[C@]4(C)CC[C@@]23C)C1(C)C.

What is the InChIKey of 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide?

The InChIKey is XCBKVUVEMWFWLJ-JJGYOJKOSA-N. The full InChI is InChI=1S/C38H54N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)40(44)45/h9-12,21,25,29-31,40,44H,13-20,22H2,1-8H3,(H,39,43)/t25-,29-,30-,31-,34-,35+,36-,37+,38-/m1/s1.

What are the key properties of 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide?

2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide has a molecular weight of 634.86 g/mol, XLogP of 6.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163175527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).