2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione

C41H62N2O11 — CID 155208526

About 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione

2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione (PubChem CID 155208526) has the molecular formula C41H62N2O11 and a molecular weight of 758.95 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione.

Molecular Properties

• Compound Name: 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione
• PubChem CID: 155208526
• Molecular Formula: C41H62N2O11
• Molecular Weight: 758.95 g/mol
• Exact Mass: 758.44
• IUPAC Name: 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione
• SMILES: CC(C)NC1C(=O)C(C)(C)C(=O)C(C)(CCC2(C)C(=O)C(C)(CCC3(C)C(=O)C(C(O)C(C)C)C(=O)C(C)(C)C3=O)C(=O)C(/C(=N/O)C(C)C)C2O)C1=O
• InChI: InChI=1S/C41H62N2O11/c1-19(2)24(43-54)22-28(46)39(12,16-15-38(11)30(48)23(26(44)20(3)4)27(45)36(7,8)33(38)51)35(53)40(13,29(22)47)17-18-41(14)32(50)25(42-21(5)6)31(49)37(9,10)34(41)52/h19-23,25-26,29,42,44,47,54H,15-18H2,1-14H3/b43-24+
• InChIKey: QXGBYIGZHCAUSB-RWOOANICSA-N
• XLogP: 3.68
• TPSA: 221.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.95
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione?

The IUPAC name of 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione (CID 155208526) is 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione.

What is the SMILES notation for 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione?

The canonical SMILES for 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione is CC(C)NC1C(=O)C(C)(C)C(=O)C(C)(CCC2(C)C(=O)C(C)(CCC3(C)C(=O)C(C(O)C(C)C)C(=O)C(C)(C)C3=O)C(=O)C(/C(=N/O)C(C)C)C2O)C1=O.

What is the InChIKey of 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione?

The InChIKey is QXGBYIGZHCAUSB-RWOOANICSA-N. The full InChI is InChI=1S/C41H62N2O11/c1-19(2)24(43-54)22-28(46)39(12,16-15-38(11)30(48)23(26(44)20(3)4)27(45)36(7,8)33(38)51)35(53)40(13,29(22)47)17-18-41(14)32(50)25(42-21(5)6)31(49)37(9,10)34(41)52/h19-23,25-26,29,42,44,47,54H,15-18H2,1-14H3/b43-24+.

What are the key properties of 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione?

2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione has a molecular weight of 758.95 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 155208526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).