sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate

C57H89NaO24S — CID 23698342

About sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate

sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate (PubChem CID 23698342) has the molecular formula C57H89NaO24S and a molecular weight of 1213.37 g/mol. Its IUPAC name is sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate
• PubChem CID: 23698342
• Molecular Formula: C57H89NaO24S
• Molecular Weight: 1213.37 g/mol
• Exact Mass: 1212.54
• IUPAC Name: sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate
• SMILES: CO[C@H]1[C@H](O)[C@@H](CO)C[C@@H](COC2[C@H](O)CO[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC5CC[C@@]6(C)C7CCC89C(=O)O[C@@](C)(CCC=C(C)C)[C@H]8C(OC(C)=O)C[C@@]9(C)C7=CCC6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)[C@@H]2O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C57H90O24S.Na/c1-26(2)12-11-17-56(9)48-34(76-28(4)59)21-55(8)32-13-14-36-53(5,6)37(16-18-54(36,7)31(32)15-19-57(48,55)52(67)80-56)77-51-47(40(63)35(25-74-51)81-82(68,69)70)79-50-42(65)41(64)44(27(3)75-50)78-49-43(66)45(33(60)24-73-49)72-23-30-20-29(22-58)38(61)46(71-10)39(30)62;/h12-13,27,29-31,33-51,58,60-66H,11,14-25H2,1-10H3,(H,68,69,70);/q;+1/p-1/t27-,29-,30+,31?,33-,34?,35-,36?,37?,38-,39+,40+,41-,42-,43-,44-,45?,46+,47-,48-,49+,50+,51+,54+,55+,56+,57?;/m1./s1
• InChIKey: NIKULKIAXJMKMD-FMHOLBLTSA-M
• XLogP: -1.81
• TPSA: 354.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.37
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The IUPAC name of sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate (CID 23698342) is sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate.

What is the SMILES notation for sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The canonical SMILES for sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate is CO[C@H]1[C@H](O)[C@@H](CO)C[C@@H](COC2[C@H](O)CO[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC5CC[C@@]6(C)C7CCC89C(=O)O[C@@](C)(CCC=C(C)C)[C@H]8C(OC(C)=O)C[C@@]9(C)C7=CCC6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)[C@@H]2O)[C@@H]1O.[Na+].

What is the InChIKey of sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

The InChIKey is NIKULKIAXJMKMD-FMHOLBLTSA-M. The full InChI is InChI=1S/C57H90O24S.Na/c1-26(2)12-11-17-56(9)48-34(76-28(4)59)21-55(8)32-13-14-36-53(5,6)37(16-18-54(36,7)31(32)15-19-57(48,55)52(67)80-56)77-51-47(40(63)35(25-74-51)81-82(68,69)70)79-50-42(65)41(64)44(27(3)75-50)78-49-43(66)45(33(60)24-73-49)72-23-30-20-29(22-58)38(61)46(71-10)39(30)62;/h12-13,27,29-31,33-51,58,60-66H,11,14-25H2,1-10H3,(H,68,69,70);/q;+1/p-1/t27-,29-,30+,31?,33-,34?,35-,36?,37?,38-,39+,40+,41-,42-,43-,44-,45?,46+,47-,48-,49+,50+,51+,54+,55+,56+,57?;/m1./s1.

What are the key properties of sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate?

sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate has a molecular weight of 1213.37 g/mol, XLogP of -1.81, 17 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3R,4R,5R,6S)-6-[[(2S,5R,6S,13S)-4-acetyloxy-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-[[(1S,2S,3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)-3-methoxycyclohexyl]methoxy]-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl] sulfate is sourced from PubChem (CID 23698342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).