[(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate

C43H52O9 — CID 134934840

IUPAC[(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@]5(O)O[C@]6(CC[C@@](C)(COC(=O)c7ccccc7)O6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](OC(=O)c4ccccc4)C[C@@H]32)C1
InChIInChI=1S/C43H52O9/c1-26-36-41(5)34(24-42(36,47)52-43(26)21-20-39(3,51-43)25-48-37(45)28-12-8-6-9-13-28)32-17-16-30-22-31(49-27(2)44)18-19-40(30,4)33(32)23-35(41)50-38(46)29-14-10-7-11-15-29/h6-15,24,26,30-33,35-36,47H,16-23,25H2,1-5H3/t26-,30-,31-,32+,33-,35+,36+,39-,40-,41+,42-,43+/m0/s1
InChIKeyALLNAXZNJQKEBQ-QADIMSASSA-N
MW712.88 g/mol
LogP7.42
Rot. Bonds6

About [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate

[(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate (PubChem CID 134934840) has the molecular formula C43H52O9 and a molecular weight of 712.88 g/mol. Its IUPAC name is [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate
PubChem CID134934840
Molecular FormulaC43H52O9
Molecular Weight712.88 g/mol
Exact Mass712.36
IUPAC Name[(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@]5(O)O[C@]6(CC[C@@](C)(COC(=O)c7ccccc7)O6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](OC(=O)c4ccccc4)C[C@@H]32)C1
InChIInChI=1S/C43H52O9/c1-26-36-41(5)34(24-42(36,47)52-43(26)21-20-39(3,51-43)25-48-37(45)28-12-8-6-9-13-28)32-17-16-30-22-31(49-27(2)44)18-19-40(30,4)33(32)23-35(41)50-38(46)29-14-10-7-11-15-29/h6-15,24,26,30-33,35-36,47H,16-23,25H2,1-5H3/t26-,30-,31-,32+,33-,35+,36+,39-,40-,41+,42-,43+/m0/s1
InChIKeyALLNAXZNJQKEBQ-QADIMSASSA-N
XLogP7.42
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 57.42
H-Bond Donors ≤ 51
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 [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate?
The IUPAC name of [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate (CID 134934840) is [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate.
What is the SMILES notation for [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate?
The canonical SMILES for [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@]5(O)O[C@]6(CC[C@@](C)(COC(=O)c7ccccc7)O6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](OC(=O)c4ccccc4)C[C@@H]32)C1.
What is the InChIKey of [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate?
The InChIKey is ALLNAXZNJQKEBQ-QADIMSASSA-N. The full InChI is InChI=1S/C43H52O9/c1-26-36-41(5)34(24-42(36,47)52-43(26)21-20-39(3,51-43)25-48-37(45)28-12-8-6-9-13-28)32-17-16-30-22-31(49-27(2)44)18-19-40(30,4)33(32)23-35(41)50-38(46)29-14-10-7-11-15-29/h6-15,24,26,30-33,35-36,47H,16-23,25H2,1-5H3/t26-,30-,31-,32+,33-,35+,36+,39-,40-,41+,42-,43+/m0/s1.
What are the key properties of [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate?
[(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate has a molecular weight of 712.88 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate is sourced from PubChem (CID 134934840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).