[2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate

C41H52O16 — CID 15381610

About [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate

[2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate (PubChem CID 15381610) has the molecular formula C41H52O16 and a molecular weight of 800.85 g/mol. Its IUPAC name is [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate.

Molecular Properties

• Compound Name: [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate
• PubChem CID: 15381610
• Molecular Formula: C41H52O16
• Molecular Weight: 800.85 g/mol
• Exact Mass: 800.33
• IUPAC Name: [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate
• SMILES: C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)COC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O
• InChI: InChI=1S/C41H52O16/c1-21(2)37(48)56-32-23(4)31(52-24(5)42)30-35(55-29(46)19-51-38(49)28-15-13-12-14-16-28)40(11,57-27(8)45)20-41(30,50)34(47)22(3)17-18-39(9,10)36(54-26(7)44)33(32)53-25(6)43/h12-18,21-22,30-33,35-36,50H,4,19-20H2,1-3,5-11H3/b18-17+/t22-,30-,31-,32-,33+,35+,36+,40+,41+/m0/s1
• InChIKey: MYTOZWCQVXHVIO-RARIOAMWSA-N
• XLogP: 3.55
• TPSA: 221.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.85
LogP ≤ 5	3.55
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 [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate?

The IUPAC name of [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate (CID 15381610) is [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate.

What is the SMILES notation for [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate?

The canonical SMILES for [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate is C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)COC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O.

What is the InChIKey of [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate?

The InChIKey is MYTOZWCQVXHVIO-RARIOAMWSA-N. The full InChI is InChI=1S/C41H52O16/c1-21(2)37(48)56-32-23(4)31(52-24(5)42)30-35(55-29(46)19-51-38(49)28-15-13-12-14-16-28)40(11,57-27(8)45)20-41(30,50)34(47)22(3)17-18-39(9,10)36(54-26(7)44)33(32)53-25(6)43/h12-18,21-22,30-33,35-36,50H,4,19-20H2,1-3,5-11H3/b18-17+/t22-,30-,31-,32-,33+,35+,36+,40+,41+/m0/s1.

What are the key properties of [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate?

[2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate has a molecular weight of 800.85 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl]oxy]-2-oxoethyl] benzoate is sourced from PubChem (CID 15381610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).