[(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate

C36H60O10SSi — CID 11251103

About [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate

[(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11251103) has the molecular formula C36H60O10SSi and a molecular weight of 713.02 g/mol. Its IUPAC name is [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 11251103
• Molecular Formula: C36H60O10SSi
• Molecular Weight: 713.02 g/mol
• Exact Mass: 712.37
• IUPAC Name: [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@@]2(O)C[C@]3(C)O[C@@H]4CC[C@@H]5OC(C)(C)OC[C@H]5O[C@H]4C[C@H]3O[C@H]2CCO[Si](C(C)C)(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C36H60O10SSi/c1-23(2)48(24(3)4,25(5)6)42-18-17-32-36(37,22-41-47(38,39)27-13-11-26(7)12-14-27)21-35(10)33(44-32)19-30-28(46-35)15-16-29-31(43-30)20-40-34(8,9)45-29/h11-14,23-25,28-33,37H,15-22H2,1-10H3/t28-,29+,30+,31-,32+,33-,35+,36+/m1/s1
• InChIKey: KIKUWFAMERBCIL-WUCAVNOHSA-N
• XLogP: 6.42
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.02
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate (CID 11251103) is [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@]2(O)C[C@]3(C)O[C@@H]4CC[C@@H]5OC(C)(C)OC[C@H]5O[C@H]4C[C@H]3O[C@H]2CCO[Si](C(C)C)(C(C)C)C(C)C)cc1.

What is the InChIKey of [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is KIKUWFAMERBCIL-WUCAVNOHSA-N. The full InChI is InChI=1S/C36H60O10SSi/c1-23(2)48(24(3)4,25(5)6)42-18-17-32-36(37,22-41-47(38,39)27-13-11-26(7)12-14-27)21-35(10)33(44-32)19-30-28(46-35)15-16-29-31(43-30)20-40-34(8,9)45-29/h11-14,23-25,28-33,37H,15-22H2,1-10H3/t28-,29+,30+,31-,32+,33-,35+,36+/m1/s1.

What are the key properties of [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate?

[(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 713.02 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,8S,11R,13S,15S,16S,18R)-15-hydroxy-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11251103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).