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

C35H42O13 — CID 102339563

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

[(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate (PubChem CID 102339563) has the molecular formula C35H42O13 and a molecular weight of 670.71 g/mol. Its IUPAC name is [(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
• PubChem CID: 102339563
• Molecular Formula: C35H42O13
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.26
• IUPAC Name: [(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
• SMILES: C=C1C(OC(C)=O)C2[C@@H](OC(C)=O)[C@](C)(O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H42O13/c1-18-15-16-33(7,8)30(41)28(45-21(4)37)27(47-32(42)24-13-11-10-12-14-24)19(2)26(44-20(3)36)25-31(46-22(5)38)34(9,43)17-35(25,29(18)40)48-23(6)39/h10-16,18,25-28,31,43H,2,17H2,1,3-9H3/b16-15+/t18-,25?,26?,27+,28-,31-,34-,35-/m1/s1
• InChIKey: OKGAWMPFBLKSSM-TVANMOQFSA-N
• XLogP: 3.01
• TPSA: 185.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate?

The IUPAC name of [(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate (CID 102339563) is [(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate.

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

The canonical SMILES for [(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate is C=C1C(OC(C)=O)C2[C@@H](OC(C)=O)[C@](C)(O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1.

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

The InChIKey is OKGAWMPFBLKSSM-TVANMOQFSA-N. The full InChI is InChI=1S/C35H42O13/c1-18-15-16-33(7,8)30(41)28(45-21(4)37)27(47-32(42)24-13-11-10-12-14-24)19(2)26(44-20(3)36)25-31(46-22(5)38)34(9,43)17-35(25,29(18)40)48-23(6)39/h10-16,18,25-28,31,43H,2,17H2,1,3-9H3/b16-15+/t18-,25?,26?,27+,28-,31-,34-,35-/m1/s1.

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

[(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate has a molecular weight of 670.71 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,5R,6E,10R,11S,13R)-1,3a,10,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate is sourced from PubChem (CID 102339563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).