[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

C40H44O12 — CID 155566321

IUPAC[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
SMILESC=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)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
InChIInChI=1S/C40H44O12/c1-22-19-20-39(7,8)36(45)34(49-26(5)42)33(51-38(47)29-17-13-10-14-18-29)24(3)32(48-25(4)41)30-31(50-37(46)28-15-11-9-12-16-28)23(2)21-40(30,35(22)44)52-27(6)43/h9-20,22-23,30-34H,3,21H2,1-2,4-8H3/b20-19+/t22-,23-,30+,31-,32-,33-,34+,40+/m0/s1
InChIKeyUFRHFFWBQGUJRF-DLDQNYCJSA-N
MW716.78 g/mol
LogP5.19
Rot. Bonds7

About [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (PubChem CID 155566321) has the molecular formula C40H44O12 and a molecular weight of 716.78 g/mol. Its IUPAC name is [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
PubChem CID155566321
Molecular FormulaC40H44O12
Molecular Weight716.78 g/mol
Exact Mass716.28
IUPAC Name[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
SMILESC=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)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
InChIInChI=1S/C40H44O12/c1-22-19-20-39(7,8)36(45)34(49-26(5)42)33(51-38(47)29-17-13-10-14-18-29)24(3)32(48-25(4)41)30-31(50-37(46)28-15-11-9-12-16-28)23(2)21-40(30,35(22)44)52-27(6)43/h9-20,22-23,30-34H,3,21H2,1-2,4-8H3/b20-19+/t22-,23-,30+,31-,32-,33-,34+,40+/m0/s1
InChIKeyUFRHFFWBQGUJRF-DLDQNYCJSA-N
XLogP5.19
TPSA165.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (CID 155566321) is [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate is C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)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 [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is UFRHFFWBQGUJRF-DLDQNYCJSA-N. The full InChI is InChI=1S/C40H44O12/c1-22-19-20-39(7,8)36(45)34(49-26(5)42)33(51-38(47)29-17-13-10-14-18-29)24(3)32(48-25(4)41)30-31(50-37(46)28-15-11-9-12-16-28)23(2)21-40(30,35(22)44)52-27(6)43/h9-20,22-23,30-34H,3,21H2,1-2,4-8H3/b20-19+/t22-,23-,30+,31-,32-,33-,34+,40+/m0/s1.
What are the key properties of [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 716.78 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,13-triacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 155566321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).