sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate

C21H37NaO11SSi — CID 101425426

IUPACsodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3[C@@H](O)[C@@]4(C)O[C@@H](OS(=O)(=O)[O-])[C@@H](O)C[C@@H]4O[C@@H]3C[C@@H]2O1.[Na+]
InChIInChI=1S/C21H38O11SSi.Na/c1-19(2,3)34(20(4,5)6)27-10-14-12(32-34)9-13-16(29-14)17(23)21(7)15(28-13)8-11(22)18(30-21)31-33(24,25)26;/h11-18,22-23H,8-10H2,1-7H3,(H,24,25,26);/q;+1/p-1/t11-,12-,13+,14+,15-,16+,17+,18-,21-;/m0./s1
InChIKeyYDJHNPPRJOYXPH-YTWNYGACSA-M
MW548.66 g/mol
LogP-1.92
Rot. Bonds2

About sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate

sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate (PubChem CID 101425426) has the molecular formula C21H37NaO11SSi and a molecular weight of 548.66 g/mol. Its IUPAC name is sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate.

Molecular Properties

Compound Namesodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate
PubChem CID101425426
Molecular FormulaC21H37NaO11SSi
Molecular Weight548.66 g/mol
Exact Mass548.17
IUPAC Namesodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3[C@@H](O)[C@@]4(C)O[C@@H](OS(=O)(=O)[O-])[C@@H](O)C[C@@H]4O[C@@H]3C[C@@H]2O1.[Na+]
InChIInChI=1S/C21H38O11SSi.Na/c1-19(2,3)34(20(4,5)6)27-10-14-12(32-34)9-13-16(29-14)17(23)21(7)15(28-13)8-11(22)18(30-21)31-33(24,25)26;/h11-18,22-23H,8-10H2,1-7H3,(H,24,25,26);/q;+1/p-1/t11-,12-,13+,14+,15-,16+,17+,18-,21-;/m0./s1
InChIKeyYDJHNPPRJOYXPH-YTWNYGACSA-M
XLogP-1.92
TPSA153.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate?
The IUPAC name of sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate (CID 101425426) is sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate.
What is the SMILES notation for sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate?
The canonical SMILES for sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3[C@@H](O)[C@@]4(C)O[C@@H](OS(=O)(=O)[O-])[C@@H](O)C[C@@H]4O[C@@H]3C[C@@H]2O1.[Na+].
What is the InChIKey of sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate?
The InChIKey is YDJHNPPRJOYXPH-YTWNYGACSA-M. The full InChI is InChI=1S/C21H38O11SSi.Na/c1-19(2,3)34(20(4,5)6)27-10-14-12(32-34)9-13-16(29-14)17(23)21(7)15(28-13)8-11(22)18(30-21)31-33(24,25)26;/h11-18,22-23H,8-10H2,1-7H3,(H,24,25,26);/q;+1/p-1/t11-,12-,13+,14+,15-,16+,17+,18-,21-;/m0./s1.
What are the key properties of sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate?
sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate has a molecular weight of 548.66 g/mol, XLogP of -1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate is sourced from PubChem (CID 101425426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).