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

C35H46O11 — CID 163126888

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

[(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 163126888) has the molecular formula C35H46O11 and a molecular weight of 642.74 g/mol. Its IUPAC name is [(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
• PubChem CID: 163126888
• Molecular Formula: C35H46O11
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.30
• IUPAC Name: [(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
• SMILES: C=C1C(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C35H46O11/c1-18(2)32(40)46-29-28(44-23(7)37)21(5)27(43-22(6)36)25-26(45-33(41)24-13-11-10-12-14-24)20(4)17-35(25,42)30(38)19(3)15-16-34(8,9)31(29)39/h10-16,18-20,25-30,38,42H,5,17H2,1-4,6-9H3/b16-15+/t19-,20+,25-,26+,27?,28+,29-,30-,35-/m1/s1
• InChIKey: DQOWHTFHFLRPDX-GZFUUOTGSA-N
• XLogP: 3.75
• TPSA: 162.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 163126888) is [(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

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

The canonical SMILES for [(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is C=C1C(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O.

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

The InChIKey is DQOWHTFHFLRPDX-GZFUUOTGSA-N. The full InChI is InChI=1S/C35H46O11/c1-18(2)32(40)46-29-28(44-23(7)37)21(5)27(43-22(6)36)25-26(45-33(41)24-13-11-10-12-14-24)20(4)17-35(25,42)30(38)19(3)15-16-34(8,9)31(29)39/h10-16,18-20,25-30,38,42H,5,17H2,1-4,6-9H3/b16-15+/t19-,20+,25-,26+,27?,28+,29-,30-,35-/m1/s1.

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

[(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 642.74 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 163126888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).