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

C32H37NO13 — CID 162974401

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

[(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate (PubChem CID 162974401) has the molecular formula C32H37NO13 and a molecular weight of 643.64 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
• PubChem CID: 162974401
• Molecular Formula: C32H37NO13
• Molecular Weight: 643.64 g/mol
• Exact Mass: 643.23
• IUPAC Name: [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
• SMILES: CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccoc3)C[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(=O)c1cccnc1
• InChI: InChI=1S/C32H37NO13/c1-17(34)41-16-31-24(44-28(38)21-9-11-40-15-21)12-22-25(43-19(3)36)32(31,46-29(22,4)5)30(6,39)13-23(42-18(2)35)26(31)45-27(37)20-8-7-10-33-14-20/h7-11,14-15,22-26,39H,12-13,16H2,1-6H3/t22-,23+,24+,25-,26+,30-,31+,32+/m1/s1
• InChIKey: XGUMDOGBYBYOIT-VCHFBJOWSA-N
• XLogP: 2.56
• TPSA: 186.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.64
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate (CID 162974401) is [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate.

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

The canonical SMILES for [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate is CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccoc3)C[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(=O)c1cccnc1.

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

The InChIKey is XGUMDOGBYBYOIT-VCHFBJOWSA-N. The full InChI is InChI=1S/C32H37NO13/c1-17(34)41-16-31-24(44-28(38)21-9-11-40-15-21)12-22-25(43-19(3)36)32(31,46-29(22,4)5)30(6,39)13-23(42-18(2)35)26(31)45-27(37)20-8-7-10-33-14-20/h7-11,14-15,22-26,39H,12-13,16H2,1-6H3/t22-,23+,24+,25-,26+,30-,31+,32+/m1/s1.

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

[(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate has a molecular weight of 643.64 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162974401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).