[(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate

C33H42O9 — CID 155537073

IUPAC[(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](C=C(C)C)C(=O)C[C@@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O
InChIInChI=1S/C33H42O9/c1-18(2)14-26-21(5)31(40-23(7)35)33(42-24(8)36)17-20(4)30(41-32(38)25-12-10-9-11-13-25)27(33)15-19(3)29(16-28(26)37)39-22(6)34/h9-15,20-21,26-27,29-31H,16-17H2,1-8H3/b19-15+/t20-,21+,26+,27+,29-,30+,31-,33-/m1/s1
InChIKeyIPTZLPZCSYMZMA-CACSTHFOSA-N
MW582.69 g/mol
LogP5.17
Rot. Bonds6

About [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate

[(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate (PubChem CID 155537073) has the molecular formula C33H42O9 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate
PubChem CID155537073
Molecular FormulaC33H42O9
Molecular Weight582.69 g/mol
Exact Mass582.28
IUPAC Name[(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](C=C(C)C)C(=O)C[C@@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O
InChIInChI=1S/C33H42O9/c1-18(2)14-26-21(5)31(40-23(7)35)33(42-24(8)36)17-20(4)30(41-32(38)25-12-10-9-11-13-25)27(33)15-19(3)29(16-28(26)37)39-22(6)34/h9-15,20-21,26-27,29-31H,16-17H2,1-8H3/b19-15+/t20-,21+,26+,27+,29-,30+,31-,33-/m1/s1
InChIKeyIPTZLPZCSYMZMA-CACSTHFOSA-N
XLogP5.17
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate (CID 155537073) is [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate is CC(=O)O[C@@H]1[C@@H](C)[C@H](C=C(C)C)C(=O)C[C@@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O.
What is the InChIKey of [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate?
The InChIKey is IPTZLPZCSYMZMA-CACSTHFOSA-N. The full InChI is InChI=1S/C33H42O9/c1-18(2)14-26-21(5)31(40-23(7)35)33(42-24(8)36)17-20(4)30(41-32(38)25-12-10-9-11-13-25)27(33)15-19(3)29(16-28(26)37)39-22(6)34/h9-15,20-21,26-27,29-31H,16-17H2,1-8H3/b19-15+/t20-,21+,26+,27+,29-,30+,31-,33-/m1/s1.
What are the key properties of [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate?
[(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate has a molecular weight of 582.69 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aR,4R,5S,6S,9R,10E,11aS)-3a,4,9-triacetyloxy-2,5,10-trimethyl-6-(2-methylprop-1-enyl)-7-oxo-2,3,4,5,6,8,9,11a-octahydro-1H-cyclopenta[10]annulen-1-yl] benzoate is sourced from PubChem (CID 155537073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).