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

C32H37NO11 — CID 162889327

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

[(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (PubChem CID 162889327) has the molecular formula C32H37NO11 and a molecular weight of 611.64 g/mol. Its IUPAC name is [(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
• PubChem CID: 162889327
• Molecular Formula: C32H37NO11
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.24
• IUPAC Name: [(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
• SMILES: CC(=O)OC[C@]12[C@H](OC(=O)c3cccnc3)C[C@@H]3C[C@]1(OC3(C)C)[C@@](C)(O)[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
• InChI: InChI=1S/C32H37NO11/c1-18(34)40-17-31-23(42-28(38)21-12-9-13-33-16-21)14-22-15-32(31,44-29(22,3)4)30(5,39)25(36)24(26(31)41-19(2)35)43-27(37)20-10-7-6-8-11-20/h6-13,16,22-26,36,39H,14-15,17H2,1-5H3/t22-,23-,24+,25+,26+,30+,31-,32+/m1/s1
• InChIKey: IBYLVJWSADDHAM-JDICOBTFSA-N
• XLogP: 2.40
• TPSA: 167.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (CID 162889327) is [(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate.

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

The canonical SMILES for [(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate is CC(=O)OC[C@]12[C@H](OC(=O)c3cccnc3)C[C@@H]3C[C@]1(OC3(C)C)[C@@](C)(O)[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O.

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

The InChIKey is IBYLVJWSADDHAM-JDICOBTFSA-N. The full InChI is InChI=1S/C32H37NO11/c1-18(34)40-17-31-23(42-28(38)21-12-9-13-33-16-21)14-22-15-32(31,44-29(22,3)4)30(5,39)25(36)24(26(31)41-19(2)35)43-27(37)20-10-7-6-8-11-20/h6-13,16,22-26,36,39H,14-15,17H2,1-5H3/t22-,23-,24+,25+,26+,30+,31-,32+/m1/s1.

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

[(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate has a molecular weight of 611.64 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162889327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).