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

C40H46O13 — CID 134728744

IUPAC[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)[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(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C40H46O13/c1-22-19-20-38(6,7)35(50-25(4)42)32(49-24(3)41)31(52-37(47)28-17-13-10-14-18-28)23(2)30(51-36(46)27-15-11-9-12-16-27)29-34(45)39(8,53-26(5)43)21-40(29,48)33(22)44/h9-20,22,29-32,34-35,45,48H,2,21H2,1,3-8H3/b20-19+/t22-,29-,30-,31-,32+,34+,35+,39+,40+/m0/s1
InChIKeyFAUWZNGPMHRLMW-CAFBBXIOSA-N
MW734.80 g/mol
LogP4.09
Rot. Bonds7

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

[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate (PubChem CID 134728744) has the molecular formula C40H46O13 and a molecular weight of 734.80 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
PubChem CID134728744
Molecular FormulaC40H46O13
Molecular Weight734.80 g/mol
Exact Mass734.29
IUPAC Name[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
SMILESC=C1[C@H](OC(=O)c2ccccc2)[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(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C40H46O13/c1-22-19-20-38(6,7)35(50-25(4)42)32(49-24(3)41)31(52-37(47)28-17-13-10-14-18-28)23(2)30(51-36(46)27-15-11-9-12-16-27)29-34(45)39(8,53-26(5)43)21-40(29,48)33(22)44/h9-20,22,29-32,34-35,45,48H,2,21H2,1,3-8H3/b20-19+/t22-,29-,30-,31-,32+,34+,35+,39+,40+/m0/s1
InChIKeyFAUWZNGPMHRLMW-CAFBBXIOSA-N
XLogP4.09
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?
The IUPAC name of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate (CID 134728744) is [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate.
What is the SMILES notation for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?
The canonical SMILES for [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate is C=C1[C@H](OC(=O)c2ccccc2)[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(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?
The InChIKey is FAUWZNGPMHRLMW-CAFBBXIOSA-N. The full InChI is InChI=1S/C40H46O13/c1-22-19-20-38(6,7)35(50-25(4)42)32(49-24(3)41)31(52-37(47)28-17-13-10-14-18-28)23(2)30(51-36(46)27-15-11-9-12-16-27)29-34(45)39(8,53-26(5)43)21-40(29,48)33(22)44/h9-20,22,29-32,34-35,45,48H,2,21H2,1,3-8H3/b20-19+/t22-,29-,30-,31-,32+,34+,35+,39+,40+/m0/s1.
What are the key properties of [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate?
[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate has a molecular weight of 734.80 g/mol, XLogP of 4.09, 7 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)-2,9,10-triacetyloxy-11-benzoyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate is sourced from PubChem (CID 134728744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).