[(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate

C41H47NO15 — CID 23280820

About [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate

[(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate (PubChem CID 23280820) has the molecular formula C41H47NO15 and a molecular weight of 793.82 g/mol. Its IUPAC name is [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate
• PubChem CID: 23280820
• Molecular Formula: C41H47NO15
• Molecular Weight: 793.82 g/mol
• Exact Mass: 793.29
• IUPAC Name: [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate
• SMILES: C=C1[C@H](OC(C)=O)C2C(OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)[C@]2(O)OC(C(=O)[C@H]2C)C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O
• InChI: InChI=1S/C41H47NO15/c1-20-18-40(56-26(7)46)29(31(20)51-23(4)43)32(52-24(5)44)21(2)33(53-25(6)45)34(54-37(48)27-14-11-10-12-15-27)36(55-38(49)28-16-13-17-42-19-28)39(8,9)35-30(47)22(3)41(40,50)57-35/h10-17,19-20,22,29,31-36,50H,2,18H2,1,3-9H3/t20-,22+,29?,31?,32-,33-,34+,35?,36+,40+,41+/m0/s1
• InChIKey: SAPRIFGFGXNNHU-UHUMIIATSA-N
• XLogP: 3.47
• TPSA: 217.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.82
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate?

The IUPAC name of [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate (CID 23280820) is [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate is C=C1[C@H](OC(C)=O)C2C(OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)[C@]2(O)OC(C(=O)[C@H]2C)C(C)(C)[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O.

What is the InChIKey of [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate?

The InChIKey is SAPRIFGFGXNNHU-UHUMIIATSA-N. The full InChI is InChI=1S/C41H47NO15/c1-20-18-40(56-26(7)46)29(31(20)51-23(4)43)32(52-24(5)44)21(2)33(53-25(6)45)34(54-37(48)27-14-11-10-12-15-27)36(55-38(49)28-16-13-17-42-19-28)39(8,9)35-30(47)22(3)41(40,50)57-35/h10-17,19-20,22,29,31-36,50H,2,18H2,1,3-9H3/t20-,22+,29?,31?,32-,33-,34+,35?,36+,40+,41+/m0/s1.

What are the key properties of [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate?

[(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate has a molecular weight of 793.82 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate is sourced from PubChem (CID 23280820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).