[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate

C33H42O9 — CID 11757989

IUPAC[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
SMILESCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/CC(C)(C)[C@H](OC(C)=O)C[C@@H](OC(=O)c3ccccc3)/C(C)=C/[C@@H]12
InChIInChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(39-22(4)34)17-27(41-31(38)25-12-10-9-11-13-25)20(2)16-26-29(40-23(5)35)21(3)18-33(26,30(19)37)42-24(6)36/h9-14,16,21,26-29H,15,17-18H2,1-8H3/b19-14+,20-16+/t21-,26-,27+,28+,29-,33+/m0/s1
InChIKeyJSOAFQKLCNPXBN-BIUGUXEISA-N
MW582.69 g/mol
LogP5.32
Rot. Bonds5

About [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate

[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate (PubChem CID 11757989) has the molecular formula C33H42O9 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
PubChem CID11757989
Molecular FormulaC33H42O9
Molecular Weight582.69 g/mol
Exact Mass582.28
IUPAC Name[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
SMILESCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/CC(C)(C)[C@H](OC(C)=O)C[C@@H](OC(=O)c3ccccc3)/C(C)=C/[C@@H]12
InChIInChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(39-22(4)34)17-27(41-31(38)25-12-10-9-11-13-25)20(2)16-26-29(40-23(5)35)21(3)18-33(26,30(19)37)42-24(6)36/h9-14,16,21,26-29H,15,17-18H2,1-8H3/b19-14+,20-16+/t21-,26-,27+,28+,29-,33+/m0/s1
InChIKeyJSOAFQKLCNPXBN-BIUGUXEISA-N
XLogP5.32
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 55.32
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,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,3aR,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
CID 162873630
[(1S,2S,3aR,9R,11R,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
CID 162873632
[(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate
CID 162989479
[(1S,2R,3aR,5R,11R,13aS)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 162948940
[(1R,9R,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 171129643
[(1R,3Z,5R,7R,9R,10Z,12S,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 162963652
[(1S,2S,3aR,4R,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 25022483
[(1R,2R,3aR,4R,5R,6Z,9R,11R,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163188757
[(1S,2S,3aR,4R,5S,9R,11R,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 162927845
[(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
CID 162924501
[(1R,3E,5R,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate
CID 155539877
[(1S,2R,3aR,5R,11R,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 162859362

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
The IUPAC name of [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate (CID 11757989) is [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
The canonical SMILES for [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate is CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/CC(C)(C)[C@H](OC(C)=O)C[C@@H](OC(=O)c3ccccc3)/C(C)=C/[C@@H]12.
What is the InChIKey of [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
The InChIKey is JSOAFQKLCNPXBN-BIUGUXEISA-N. The full InChI is InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(39-22(4)34)17-27(41-31(38)25-12-10-9-11-13-25)20(2)16-26-29(40-23(5)35)21(3)18-33(26,30(19)37)42-24(6)36/h9-14,16,21,26-29H,15,17-18H2,1-8H3/b19-14+,20-16+/t21-,26-,27+,28+,29-,33+/m0/s1.
What are the key properties of [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate?
[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate has a molecular weight of 582.69 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate is sourced from PubChem (CID 11757989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).