[(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate

C41H52O15 — CID 162858889

About [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate

[(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate (PubChem CID 162858889) has the molecular formula C41H52O15 and a molecular weight of 784.85 g/mol. Its IUPAC name is [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate
• PubChem CID: 162858889
• Molecular Formula: C41H52O15
• Molecular Weight: 784.85 g/mol
• Exact Mass: 784.33
• IUPAC Name: [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate
• SMILES: CC(=O)OCC1=C[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)C=CC(C)(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C41H52O15/c1-22(2)37(48)53-32-30(20-50-24(4)42)19-31-35(52-26(6)44)40(11,55-27(7)45)21-41(31,56-28(8)46)34(47)23(3)17-18-39(9,10)36(33(32)51-25(5)43)54-38(49)29-15-13-12-14-16-29/h12-19,22-23,31-33,35-36H,20-21H2,1-11H3/t23-,31+,32+,33-,35-,36-,40-,41-/m0/s1
• InChIKey: LTDYMNLNTGLABY-BAYQAAKTSA-N
• XLogP: 4.58
• TPSA: 201.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.85
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate?

The IUPAC name of [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate (CID 162858889) is [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate.

What is the SMILES notation for [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate?

The canonical SMILES for [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate is CC(=O)OCC1=C[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)C=CC(C)(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate?

The InChIKey is LTDYMNLNTGLABY-BAYQAAKTSA-N. The full InChI is InChI=1S/C41H52O15/c1-22(2)37(48)53-32-30(20-50-24(4)42)19-31-35(52-26(6)44)40(11,55-27(7)45)21-41(31,56-28(8)46)34(47)23(3)17-18-39(9,10)36(33(32)51-25(5)43)54-38(49)29-15-13-12-14-16-29/h12-19,22-23,31-33,35-36H,20-21H2,1-11H3/t23-,31+,32+,33-,35-,36-,40-,41-/m0/s1.

What are the key properties of [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate?

[(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate has a molecular weight of 784.85 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate is sourced from PubChem (CID 162858889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).