[(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate

C36H41NO14 — CID 163026680

About [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate

[(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate (PubChem CID 163026680) has the molecular formula C36H41NO14 and a molecular weight of 711.72 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
• PubChem CID: 163026680
• Molecular Formula: C36H41NO14
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.25
• IUPAC Name: [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
• SMILES: CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@@H]2OC(C)=O
• InChI: InChI=1S/C36H41NO14/c1-19(38)45-18-35-28(47-21(3)40)25(46-20(2)39)16-34(7,44)36(35)29(48-22(4)41)26(33(5,6)51-36)27(49-32(43)24-14-11-15-37-17-24)30(35)50-31(42)23-12-9-8-10-13-23/h8-15,17,25-30,44H,16,18H2,1-7H3/t25-,26-,27-,28+,29-,30-,34+,35+,36-/m1/s1
• InChIKey: XEBVXBYLWUNWIT-VWDDTXEISA-N
• XLogP: 2.51
• TPSA: 200.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate?

The IUPAC name of [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate (CID 163026680) is [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate is CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@@H]2OC(C)=O.

What is the InChIKey of [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate?

The InChIKey is XEBVXBYLWUNWIT-VWDDTXEISA-N. The full InChI is InChI=1S/C36H41NO14/c1-19(38)45-18-35-28(47-21(3)40)25(46-20(2)39)16-34(7,44)36(35)29(48-22(4)41)26(33(5,6)51-36)27(49-32(43)24-14-11-15-37-17-24)30(35)50-31(42)23-12-9-8-10-13-23/h8-15,17,25-30,44H,16,18H2,1-7H3/t25-,26-,27-,28+,29-,30-,34+,35+,36-/m1/s1.

What are the key properties of [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate?

[(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate has a molecular weight of 711.72 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate is sourced from PubChem (CID 163026680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).