N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

C31H47F3N2O5S — CID 76685516

About N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 76685516) has the molecular formula C31H47F3N2O5S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• PubChem CID: 76685516
• Molecular Formula: C31H47F3N2O5S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.32
• IUPAC Name: N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• SMILES: CC1(C(=O)NO)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(NS(=O)(=O)C(F)(F)F)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C31H47F3N2O5S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)36-42(40,41)31(32,33)34)20(37)16-18-19-17-27(4,24(38)35-39)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,36,39H,8-15,17H2,1-7H3,(H,35,38)
• InChIKey: QTWNWVMVVTZSCD-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?

The IUPAC name of N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 76685516) is N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

What is the SMILES notation for N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?

The canonical SMILES for N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CC1(C(=O)NO)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(NS(=O)(=O)C(F)(F)F)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?

The InChIKey is QTWNWVMVVTZSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47F3N2O5S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)36-42(40,41)31(32,33)34)20(37)16-18-19-17-27(4,24(38)35-39)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,36,39H,8-15,17H2,1-7H3,(H,35,38).

What are the key properties of N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?

N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 6.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 76685516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).