[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate

C59H94O32S2 — CID 163035604

About [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 163035604) has the molecular formula C59H94O32S2 and a molecular weight of 1379.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 163035604
• Molecular Formula: C59H94O32S2
• Molecular Weight: 1379.50 g/mol
• Exact Mass: 1378.52
• IUPAC Name: [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen 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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7CC[C@]89C(=O)O[C@@](C)(CC(=O)CC(C)C)C8CC[C@@]9(C)C7=CCC6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)O[C@H](COS(=O)(=O)O)[C@H]2O)OC[C@H]1O
• InChI: InChI=1S/C59H94O32S2/c1-24(2)18-26(61)19-58(8)34-13-16-57(7)28-10-11-33-55(4,5)35(14-15-56(33,6)27(28)12-17-59(34,57)54(71)90-58)85-52-47(38(65)32(22-80-52)91-93(75,76)77)89-53-48(88-50-40(67)39(66)36(63)30(20-60)83-50)41(68)44(25(3)82-53)86-51-43(70)46(37(64)31(84-51)23-81-92(72,73)74)87-49-42(69)45(78-9)29(62)21-79-49/h10,24-25,27,29-53,60,62-70H,11-23H2,1-9H3,(H,72,73,74)(H,75,76,77)/t25-,27?,29-,30-,31-,32-,33?,34?,35+,36-,37-,38+,39+,40-,41+,42-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,56-,57+,58+,59-/m1/s1
• InChIKey: NNXCREMMNPGYRM-VRUBLLENSA-N
• XLogP: -2.01
• TPSA: 474.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.50
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate (CID 163035604) is [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen 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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7CC[C@]89C(=O)O[C@@](C)(CC(=O)CC(C)C)C8CC[C@@]9(C)C7=CCC6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)O[C@H](COS(=O)(=O)O)[C@H]2O)OC[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is NNXCREMMNPGYRM-VRUBLLENSA-N. The full InChI is InChI=1S/C59H94O32S2/c1-24(2)18-26(61)19-58(8)34-13-16-57(7)28-10-11-33-55(4,5)35(14-15-56(33,6)27(28)12-17-59(34,57)54(71)90-58)85-52-47(38(65)32(22-80-52)91-93(75,76)77)89-53-48(88-50-40(67)39(66)36(63)30(20-60)83-50)41(68)44(25(3)82-53)86-51-43(70)46(37(64)31(84-51)23-81-92(72,73)74)87-49-42(69)45(78-9)29(62)21-79-49/h10,24-25,27,29-53,60,62-70H,11-23H2,1-9H3,(H,72,73,74)(H,75,76,77)/t25-,27?,29-,30-,31-,32-,33?,34?,35+,36-,37-,38+,39+,40-,41+,42-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,56-,57+,58+,59-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1379.50 g/mol, XLogP of -2.01, 21 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,6S,9S,13R,16S)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 163035604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).