[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C48H59F3N2O7 — CID 24948954

About [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 24948954) has the molecular formula C48H59F3N2O7 and a molecular weight of 833.00 g/mol. Its IUPAC name is [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 24948954
• Molecular Formula: C48H59F3N2O7
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.43
• IUPAC Name: [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)OCc3ccc(OCc4c(-c5ccccc5)no[n+]4[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(F)(F)F)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C48H59F3N2O7/c1-42(2)23-25-47(40(54)58-28-30-13-15-32(16-14-30)57-29-35-39(52-60-53(35)56)31-11-9-8-10-12-31)26-24-45(6)33(34(47)27-42)17-18-37-44(5)21-20-38(59-41(55)48(49,50)51)43(3,4)36(44)19-22-46(37,45)7/h8-17,34,36-38H,18-29H2,1-7H3/t34-,36-,37+,38-,44-,45+,46+,47-/m0/s1
• InChIKey: MJPGGLNKJBTQNX-DXWHSTRPSA-N
• XLogP: 10.87
• TPSA: 114.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 24948954) is [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccc(OCc4c(-c5ccccc5)no[n+]4[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(F)(F)F)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is MJPGGLNKJBTQNX-DXWHSTRPSA-N. The full InChI is InChI=1S/C48H59F3N2O7/c1-42(2)23-25-47(40(54)58-28-30-13-15-32(16-14-30)57-29-35-39(52-60-53(35)56)31-11-9-8-10-12-31)26-24-45(6)33(34(47)27-42)17-18-37-44(5)21-20-38(59-41(55)48(49,50)51)43(3,4)36(44)19-22-46(37,45)7/h8-17,34,36-38H,18-29H2,1-7H3/t34-,36-,37+,38-,44-,45+,46+,47-/m0/s1.

What are the key properties of [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 833.00 g/mol, XLogP of 10.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(2,2,2-trifluoroacetyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 24948954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).