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

C43H52O8 — CID 11239423

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

[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate (PubChem CID 11239423) has the molecular formula C43H52O8 and a molecular weight of 696.88 g/mol. Its IUPAC name is [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
• PubChem CID: 11239423
• Molecular Formula: C43H52O8
• Molecular Weight: 696.88 g/mol
• Exact Mass: 696.37
• IUPAC Name: [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@]6(CC[C@@](C)(OC(=O)c7ccccc7)CO6)[C@@H](C)[C@@H]5[C@@]4(C)[C@@H](OC(=O)c4ccccc4)C[C@@H]32)C1
• InChI: InChI=1S/C43H52O8/c1-26-37-35(50-43(26)21-20-40(3,25-47-43)51-39(46)29-14-10-7-11-15-29)23-34-32-17-16-30-22-31(48-27(2)44)18-19-41(30,4)33(32)24-36(42(34,37)5)49-38(45)28-12-8-6-9-13-28/h6-15,23,26,30-33,35-37H,16-22,24-25H2,1-5H3/t26-,30-,31-,32+,33-,35-,36-,37-,40+,41-,42+,43+/m0/s1
• InChIKey: XDBJIFYFZNGEGH-LCDPKPPBSA-N
• XLogP: 8.10
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.88
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate?

The IUPAC name of [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate (CID 11239423) is [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate.

What is the SMILES notation for [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate?

The canonical SMILES for [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@]6(CC[C@@](C)(OC(=O)c7ccccc7)CO6)[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,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate?

The InChIKey is XDBJIFYFZNGEGH-LCDPKPPBSA-N. The full InChI is InChI=1S/C43H52O8/c1-26-37-35(50-43(26)21-20-40(3,25-47-43)51-39(46)29-14-10-7-11-15-29)23-34-32-17-16-30-22-31(48-27(2)44)18-19-41(30,4)33(32)24-36(42(34,37)5)49-38(45)28-12-8-6-9-13-28/h6-15,23,26,30-33,35-37H,16-22,24-25H2,1-5H3/t26-,30-,31-,32+,33-,35-,36-,37-,40+,41-,42+,43+/m0/s1.

What are the key properties of [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate?

[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate has a molecular weight of 696.88 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate is sourced from PubChem (CID 11239423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).