sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate

About sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate

sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate (PubChem CID 22832319) has the molecular formula C41H63NaO17S and a molecular weight of 882.99 g/mol. Its IUPAC name is sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate.

Molecular Properties

Compound Name	sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate
PubChem CID	22832319
Molecular Formula	C41H63NaO17S
Molecular Weight	882.99 g/mol
Exact Mass	882.37
IUPAC Name	sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate
SMILES	CC1OC(OC2C(OC3CC[C@]4(C)C5=CC(O)C67C(=O)O[C@@](C)([C@H]8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)C5CCC4C3(C)C)OCC(OS(=O)(=O)[O-])C2O)C(O)C(O)C1O.[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-GHJVKZIJSA-M
XLogP	-1.90
TPSA	260.26 Å²
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate?

The IUPAC name of sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate (CID 22832319) is sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate.

What is the SMILES notation for sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate?

The canonical SMILES for sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate is CC1OC(OC2C(OC3CC[C@]4(C)C5=CC(O)C67C(=O)O[C@@](C)([C@H]8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)C5CCC4C3(C)C)OCC(OS(=O)(=O)[O-])C2O)C(O)C(O)C1O.[Na+].

What is the InChIKey of sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate?

The InChIKey is XPKZSKANINADOD-GHJVKZIJSA-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 [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate?

Where does this data come from?

All data for sodium [6-[[(2S,5R,6S,10S,13S)-6-[(2R)-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] sulfate is sourced from PubChem (CID 22832319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).