[(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate

C41H54O9S2 — CID 125029490

About [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate

[(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate (PubChem CID 125029490) has the molecular formula C41H54O9S2 and a molecular weight of 755.01 g/mol. Its IUPAC name is [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
• PubChem CID: 125029490
• Molecular Formula: C41H54O9S2
• Molecular Weight: 755.01 g/mol
• Exact Mass: 754.32
• IUPAC Name: [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3C(=O)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@]3(C)[C@@H]5[C@H](C[C@@H]43)O[C@]3(CC[C@H](C)CO3)[C@@H]5C)C2)cc1
• InChI: InChI=1S/C41H54O9S2/c1-24-7-12-30(13-8-24)51(43,44)49-29-18-19-39(5)28(21-29)11-16-32-33-22-34-35(27(4)41(48-34)20-17-26(3)23-47-41)40(33,6)38(37(42)36(32)39)50-52(45,46)31-14-9-25(2)10-15-31/h7-10,12-15,26-29,32-36,38H,11,16-23H2,1-6H3/t26-,27+,28-,29+,32+,33-,34-,35-,36-,38+,39-,40-,41+/m0/s1
• InChIKey: IDRXMKKUUVPKNE-ZAAPVBKTSA-N
• XLogP: 7.39
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.01
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate (CID 125029490) is [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3C(=O)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@]3(C)[C@@H]5[C@H](C[C@@H]43)O[C@]3(CC[C@H](C)CO3)[C@@H]5C)C2)cc1.

What is the InChIKey of [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

The InChIKey is IDRXMKKUUVPKNE-ZAAPVBKTSA-N. The full InChI is InChI=1S/C41H54O9S2/c1-24-7-12-30(13-8-24)51(43,44)49-29-18-19-39(5)28(21-29)11-16-32-33-22-34-35(27(4)41(48-34)20-17-26(3)23-47-41)40(33,6)38(37(42)36(32)39)50-52(45,46)31-14-9-25(2)10-15-31/h7-10,12-15,26-29,32-36,38H,11,16-23H2,1-6H3/t26-,27+,28-,29+,32+,33-,34-,35-,36-,38+,39-,40-,41+/m0/s1.

What are the key properties of [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate?

[(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate has a molecular weight of 755.01 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5'S,6R,7R,8R,9S,10S,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-(4-methylphenyl)sulfonyloxy-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 125029490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).