[2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

C41H53NO15 — CID 78117551

About [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

[2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (PubChem CID 78117551) has the molecular formula C41H53NO15 and a molecular weight of 799.87 g/mol. Its IUPAC name is [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• PubChem CID: 78117551
• Molecular Formula: C41H53NO15
• Molecular Weight: 799.87 g/mol
• Exact Mass: 799.34
• IUPAC Name: [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• SMILES: CCC(=O)OC1C2C=C(COC(C)=O)C(OC(=O)C(C)C)C(OC(C)=O)C(OC(=O)c3cccnc3)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC1(C)OC(C)=O
• InChI: InChI=1S/C41H53NO15/c1-12-31(47)53-35-30-18-29(20-51-24(5)43)32(54-37(49)22(2)3)33(52-25(6)44)36(55-38(50)28-14-13-17-42-19-28)39(9,10)16-15-23(4)34(48)41(30,57-27(8)46)21-40(35,11)56-26(7)45/h13-19,22-23,30,32-33,35-36H,12,20-21H2,1-11H3
• InChIKey: NASXENHBRNBYQK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 214.06 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.87
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
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 [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The IUPAC name of [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate (CID 78117551) is [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate.

What is the SMILES notation for [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The canonical SMILES for [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is CCC(=O)OC1C2C=C(COC(C)=O)C(OC(=O)C(C)C)C(OC(C)=O)C(OC(=O)c3cccnc3)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC1(C)OC(C)=O.

What is the InChIKey of [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

The InChIKey is NASXENHBRNBYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53NO15/c1-12-31(47)53-35-30-18-29(20-51-24(5)43)32(54-37(49)22(2)3)33(52-25(6)44)36(55-38(50)28-14-13-17-42-19-28)39(9,10)16-15-23(4)34(48)41(30,57-27(8)46)21-40(35,11)56-26(7)45/h13-19,22-23,30,32-33,35-36H,12,20-21H2,1-11H3.

What are the key properties of [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate?

[2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate has a molecular weight of 799.87 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3a,10-triacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate is sourced from PubChem (CID 78117551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).