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

C34H39NO12 — CID 162963374

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

[(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (PubChem CID 162963374) has the molecular formula C34H39NO12 and a molecular weight of 653.68 g/mol. Its IUPAC name is [(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
• PubChem CID: 162963374
• Molecular Formula: C34H39NO12
• Molecular Weight: 653.68 g/mol
• Exact Mass: 653.25
• IUPAC Name: [(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-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(C)=O)CC[C@](C)(O)[C@@]13OC(C)(C)[C@H]([C@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1cccnc1)[C@H]3OC(C)=O
• InChI: InChI=1S/C34H39NO12/c1-19(36)42-18-33-24(43-20(2)37)14-15-32(6,41)34(33)27(44-21(3)38)25(31(4,5)47-34)26(45-29(39)22-11-8-7-9-12-22)28(33)46-30(40)23-13-10-16-35-17-23/h7-13,16-17,24-28,41H,14-15,18H2,1-6H3/t24-,25+,26-,27+,28+,32-,33-,34+/m0/s1
• InChIKey: LISHAQDJMDPPOF-GHUAIKDNSA-N
• XLogP: 2.97
• TPSA: 173.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
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,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?

The IUPAC name of [(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (CID 162963374) is [(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-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,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-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(C)=O)CC[C@](C)(O)[C@@]13OC(C)(C)[C@H]([C@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1cccnc1)[C@H]3OC(C)=O.

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

The InChIKey is LISHAQDJMDPPOF-GHUAIKDNSA-N. The full InChI is InChI=1S/C34H39NO12/c1-19(36)42-18-33-24(43-20(2)37)14-15-32(6,41)34(33)27(44-21(3)38)25(31(4,5)47-34)26(45-29(39)22-11-8-7-9-12-22)28(33)46-30(40)23-13-10-16-35-17-23/h7-13,16-17,24-28,41H,14-15,18H2,1-6H3/t24-,25+,26-,27+,28+,32-,33-,34+/m0/s1.

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

[(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate has a molecular weight of 653.68 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162963374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).