sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate

C41H63NaO17S — CID 146034013

About sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate

sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate (PubChem CID 146034013) has the molecular formula C41H63NaO17S and a molecular weight of 882.99 g/mol. Its IUPAC name is sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate
• PubChem CID: 146034013
• Molecular Formula: C41H63NaO17S
• Molecular Weight: 882.99 g/mol
• Exact Mass: 882.37
• IUPAC Name: sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate
• SMILES: C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=CC(O)C67C(=O)O[C@](C)([C@@H]8CCC(C)(C)O8)[C@@]6(O)CCC7(C)C5CCC4C3(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C41H64O17S.Na/c1-19-27(43)29(45)30(46)32(53-19)55-31-28(44)22(58-59(49,50)51)18-52-33(31)54-25-12-14-37(6)21-17-24(42)41-34(47)57-39(8,26-11-13-35(2,3)56-26)40(41,48)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5;/h17,19-20,22-33,42-46,48H,9-16,18H2,1-8H3,(H,49,50,51);/q;+1/p-1/t19-,20?,22-,23?,24?,25+,26+,27-,28+,29+,30-,31-,32+,33+,37-,38?,39-,40+,41?;/m1./s1
• InChIKey: XPKZSKANINADOD-RYWSQZMOSA-M
• XLogP: -1.90
• TPSA: 260.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.99
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate?

The IUPAC name of sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate (CID 146034013) is sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate.

What is the SMILES notation for sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate?

The canonical SMILES for sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate is C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=CC(O)C67C(=O)O[C@](C)([C@@H]8CCC(C)(C)O8)[C@@]6(O)CCC7(C)C5CCC4C3(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+].

What is the InChIKey of sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate?

The InChIKey is XPKZSKANINADOD-RYWSQZMOSA-M. The full InChI is InChI=1S/C41H64O17S.Na/c1-19-27(43)29(45)30(46)32(53-19)55-31-28(44)22(58-59(49,50)51)18-52-33(31)54-25-12-14-37(6)21-17-24(42)41-34(47)57-39(8,26-11-13-35(2,3)56-26)40(41,48)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5;/h17,19-20,22-33,42-46,48H,9-16,18H2,1-8H3,(H,49,50,51);/q;+1/p-1/t19-,20?,22-,23?,24?,25+,26+,27-,28+,29+,30-,31-,32+,33+,37-,38?,39-,40+,41?;/m1./s1.

What are the key properties of sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate?

sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate has a molecular weight of 882.99 g/mol, XLogP of -1.90, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3R,4R,5R,6S)-6-[[(5R,6R,13S,16S)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate is sourced from PubChem (CID 146034013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).