sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate

C55H85NaO27S — CID 23693578

About sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate

sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate (PubChem CID 23693578) has the molecular formula C55H85NaO27S and a molecular weight of 1233.31 g/mol. Its IUPAC name is sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate
• PubChem CID: 23693578
• Molecular Formula: C55H85NaO27S
• Molecular Weight: 1233.31 g/mol
• Exact Mass: 1232.49
• IUPAC Name: sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(CCC=C(C)C)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=C(O)C[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3CO)OC[C@H]2O)O[C@H](CO)[C@H]1O.[Na+]
• InChI: InChI=1S/C55H86O27S.Na/c1-23(2)11-10-14-54(8)45-28(74-24(3)58)18-53(7)34-25(12-16-55(45,53)50(67)81-54)52(6)15-13-33(51(4,5)32(52)17-26(34)59)77-49-44(36(62)31(22-73-49)82-83(68,69)70)80-47-38(64)37(63)42(30(20-57)76-47)79-46-39(65)41(27(60)21-72-46)78-48-40(66)43(71-9)35(61)29(19-56)75-48;/h11,25,27-33,35-49,56-57,59-66H,10,12-22H2,1-9H3,(H,68,69,70);/q;+1/p-1/t25-,27+,28-,29+,30+,31+,32-,33-,35+,36-,37+,38+,39+,40+,41-,42+,43-,44+,45+,46-,47-,48-,49-,52+,53-,54-,55+;/m0./s1
• InChIKey: OHXQQXUEVDYIIC-UCOQHVIDSA-M
• XLogP: -3.86
• TPSA: 404.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.31
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The IUPAC name of sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate (CID 23693578) is sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate.

What is the SMILES notation for sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The canonical SMILES for sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(CCC=C(C)C)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=C(O)C[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3CO)OC[C@H]2O)O[C@H](CO)[C@H]1O.[Na+].

What is the InChIKey of sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The InChIKey is OHXQQXUEVDYIIC-UCOQHVIDSA-M. The full InChI is InChI=1S/C55H86O27S.Na/c1-23(2)11-10-14-54(8)45-28(74-24(3)58)18-53(7)34-25(12-16-55(45,53)50(67)81-54)52(6)15-13-33(51(4,5)32(52)17-26(34)59)77-49-44(36(62)31(22-73-49)82-83(68,69)70)80-47-38(64)37(63)42(30(20-57)76-47)79-46-39(65)41(27(60)21-72-46)78-48-40(66)43(71-9)35(61)29(19-56)75-48;/h11,25,27-33,35-49,56-57,59-66H,10,12-22H2,1-9H3,(H,68,69,70);/q;+1/p-1/t25-,27+,28-,29+,30+,31+,32-,33-,35+,36-,37+,38+,39+,40+,41-,42+,43-,44+,45+,46-,47-,48-,49-,52+,53-,54-,55+;/m0./s1.

What are the key properties of sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate has a molecular weight of 1233.31 g/mol, XLogP of -3.86, 17 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3R,4R,5R,6S)-6-[[(2S,4S,5R,6S,9S,12R,13S,16S,18R)-4-acetyloxy-20-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate is sourced from PubChem (CID 23693578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).