4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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 163126913

About 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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

4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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 163126913) has the molecular formula C38H54N2O6 and a molecular weight of 634.86 g/mol. Its IUPAC name is 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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: 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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: 163126913
• Molecular Formula: C38H54N2O6
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.40
• IUPAC Name: 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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)Nc5ccc([NH+]([O-])O)cc5)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)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31,40,44H,13-20,22H2,1-8H3,(H,39,43)/t27-,29+,30+,31+,34+,35+,36+,37-,38+/m0/s1
• InChIKey: DQRQHSMEXTVHBT-DBWOJSMISA-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 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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 163126913) is 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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)Nc5ccc([NH+]([O-])O)cc5)CC[C@]4(C)CC[C@@]23C)C1(C)C.

What is the InChIKey of 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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 DQRQHSMEXTVHBT-DBWOJSMISA-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)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31,40,44H,13-20,22H2,1-8H3,(H,39,43)/t27-,29+,30+,31+,34+,35+,36+,37-,38+/m0/s1.

What are the key properties of 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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?

4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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 4-[[(2R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bR)-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 163126913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).