[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate

C36H54O13 — CID 162989331

About [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate

[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate (PubChem CID 162989331) has the molecular formula C36H54O13 and a molecular weight of 694.81 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate
• PubChem CID: 162989331
• Molecular Formula: C36H54O13
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.36
• IUPAC Name: [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate
• SMILES: C=C1[C@H](OC(C)=O)[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(=O)[C@H](C)CC)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC
• InChI: InChI=1S/C36H54O13/c1-13-18(3)32(42)48-26-21(6)27(45-22(7)37)28(46-23(8)38)31(47-24(9)39)34(10,11)16-15-20(5)29(40)36(44)17-35(12,30(41)25(26)36)49-33(43)19(4)14-2/h15-16,18-20,25-28,30-31,41,44H,6,13-14,17H2,1-5,7-12H3/b16-15+/t18-,19-,20+,25+,26+,27+,28-,30-,31-,35-,36-/m1/s1
• InChIKey: RUVWLTFGVRKTJD-YAJAZAJNSA-N
• XLogP: 3.56
• TPSA: 189.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
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,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate?

The IUPAC name of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate (CID 162989331) is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate.

What is the SMILES notation for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate?

The canonical SMILES for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate is C=C1[C@H](OC(C)=O)[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(=O)[C@H](C)CC)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC.

What is the InChIKey of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate?

The InChIKey is RUVWLTFGVRKTJD-YAJAZAJNSA-N. The full InChI is InChI=1S/C36H54O13/c1-13-18(3)32(42)48-26-21(6)27(45-22(7)37)28(46-23(8)38)31(47-24(9)39)34(10,11)16-15-20(5)29(40)36(44)17-35(12,30(41)25(26)36)49-33(43)19(4)14-2/h15-16,18-20,25-28,30-31,41,44H,6,13-14,17H2,1-5,7-12H3/b16-15+/t18-,19-,20+,25+,26+,27+,28-,30-,31-,35-,36-/m1/s1.

What are the key properties of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate?

[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate has a molecular weight of 694.81 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162989331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).