[(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate

C41H54O15 — CID 11388681

About [(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate

[(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate (PubChem CID 11388681) has the molecular formula C41H54O15 and a molecular weight of 786.87 g/mol. Its IUPAC name is [(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
• PubChem CID: 11388681
• Molecular Formula: C41H54O15
• Molecular Weight: 786.87 g/mol
• Exact Mass: 786.35
• IUPAC Name: [(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
• SMILES: C=C1[C@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C41H54O15/c1-21(2)37(47)54-31-23(4)32(55-38(48)29-16-14-13-15-17-29)33(50-24(5)42)36(53-27(8)45)39(10,11)19-18-22(3)34(51-25(6)43)41(49)20-40(12,56-28(9)46)35(30(31)41)52-26(7)44/h13-19,21-22,30-36,49H,4,20H2,1-3,5-12H3/b19-18+/t22-,30-,31-,32-,33-,34+,35+,36+,40+,41+/m0/s1
• InChIKey: HGKGNLAEMJFQNQ-YJAZUNHWSA-N
• XLogP: 4.37
• TPSA: 204.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.87
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
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 [(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate?

The IUPAC name of [(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate (CID 11388681) is [(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate.

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

The canonical SMILES for [(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate is C=C1[C@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)C(C)C.

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

The InChIKey is HGKGNLAEMJFQNQ-YJAZUNHWSA-N. The full InChI is InChI=1S/C41H54O15/c1-21(2)37(47)54-31-23(4)32(55-38(48)29-16-14-13-15-17-29)33(50-24(5)42)36(53-27(8)45)39(10,11)19-18-22(3)34(51-25(6)43)41(49)20-40(12,56-28(9)46)35(30(31)41)52-26(7)44/h13-19,21-22,30-36,49H,4,20H2,1-3,5-12H3/b19-18+/t22-,30-,31-,32-,33-,34+,35+,36+,40+,41+/m0/s1.

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

[(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate has a molecular weight of 786.87 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate is sourced from PubChem (CID 11388681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).