[(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate

C38H40N2O11 — CID 162921314

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

[(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate (PubChem CID 162921314) has the molecular formula C38H40N2O11 and a molecular weight of 700.74 g/mol. Its IUPAC name is [(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
• PubChem CID: 162921314
• Molecular Formula: C38H40N2O11
• Molecular Weight: 700.74 g/mol
• Exact Mass: 700.26
• IUPAC Name: [(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
• SMILES: CC(=O)O[C@H]1C[C@H](C)[C@]23C[C@@H]([C@@H](OC(=O)c4cccnc4)[C@H](OC(=O)c4ccccc4)[C@@]2(COC(=O)c2cccnc2)[C@H]1OC(C)=O)C(C)(C)O3
• InChI: InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28-,29-,30+,31-,32-,37+,38+/m0/s1
• InChIKey: JNJVNIAUYUVQJX-ZSYDZCDUSA-N
• XLogP: 4.54
• TPSA: 166.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.74
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate (CID 162921314) is [(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate.

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

The canonical SMILES for [(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate is CC(=O)O[C@H]1C[C@H](C)[C@]23C[C@@H]([C@@H](OC(=O)c4cccnc4)[C@H](OC(=O)c4ccccc4)[C@@]2(COC(=O)c2cccnc2)[C@H]1OC(C)=O)C(C)(C)O3.

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

The InChIKey is JNJVNIAUYUVQJX-ZSYDZCDUSA-N. The full InChI is InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28-,29-,30+,31-,32-,37+,38+/m0/s1.

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

[(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate has a molecular weight of 700.74 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 162921314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).