[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate

C53H82O28S2 — CID 162800905

About [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate

[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate (PubChem CID 162800905) has the molecular formula C53H82O28S2 and a molecular weight of 1231.34 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 162800905
• Molecular Formula: C53H82O28S2
• Molecular Weight: 1231.34 g/mol
• Exact Mass: 1230.44
• IUPAC Name: [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](OS(=O)(=O)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)(CC(=O)CC(C)C)[C@H]8C(=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)OC[C@H]2O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C53H82O28S2/c1-22(2)16-24(55)17-52(8)43-27(56)18-51(7)26-10-11-31-49(4,5)32(13-14-50(31,6)25(26)12-15-53(43,51)48(63)79-52)75-46-41(34(59)30(21-72-46)80-82(64,65)66)78-44-36(61)35(60)38(23(3)73-44)76-47-42(81-83(67,68)69)39(28(57)20-71-47)77-45-37(62)40(70-9)33(58)29(19-54)74-45/h10,22-23,25,28-47,54,57-62H,11-21H2,1-9H3,(H,64,65,66)(H,67,68,69)/t23-,25+,28-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,47+,50-,51+,52+,53+/m1/s1
• InChIKey: PCNIQSXRCOBXDA-BMLFJSEPSA-N
• XLogP: -0.66
• TPSA: 412.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.34
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

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 [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate (CID 162800905) is [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](OS(=O)(=O)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)(CC(=O)CC(C)C)[C@H]8C(=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)OC[C@H]2O)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate?

The InChIKey is PCNIQSXRCOBXDA-BMLFJSEPSA-N. The full InChI is InChI=1S/C53H82O28S2/c1-22(2)16-24(55)17-52(8)43-27(56)18-51(7)26-10-11-31-49(4,5)32(13-14-50(31,6)25(26)12-15-53(43,51)48(63)79-52)75-46-41(34(59)30(21-72-46)80-82(64,65)66)78-44-36(61)35(60)38(23(3)73-44)76-47-42(81-83(67,68)69)39(28(57)20-71-47)77-45-37(62)40(70-9)33(58)29(19-54)74-45/h10,22-23,25,28-47,54,57-62H,11-21H2,1-9H3,(H,64,65,66)(H,67,68,69)/t23-,25+,28-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,47+,50-,51+,52+,53+/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate?

[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate has a molecular weight of 1231.34 g/mol, XLogP of -0.66, 18 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-hydroxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 162800905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).