[(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate

C41H70NO30S- — CID 23246767

About [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate

[(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate (PubChem CID 23246767) has the molecular formula C41H70NO30S- and a molecular weight of 1089.05 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate
• PubChem CID: 23246767
• Molecular Formula: C41H70NO30S-
• Molecular Weight: 1089.05 g/mol
• Exact Mass: 1088.37
• IUPAC Name: [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate
• SMILES: COC[C@H]1O[C@@H](CCN)[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OC)[C@H](OC)[C@H]4OC)[C@H](OC)[C@H]3OC)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1OC
• InChI: InChI=1S/C41H71NO30S/c1-54-14-18-24(30(72-73(51,52)53)22(55-2)15(63-18)10-11-42)67-41-35(62-9)26(58-5)28(31(71-41)36(47)48)68-38-20(46)19(45)21(16(12-43)64-38)66-40-34(61-8)27(59-6)29(32(70-40)37(49)50)69-39-33(60-7)25(57-4)23(56-3)17(13-44)65-39/h15-35,38-41,43-46H,10-14,42H2,1-9H3,(H,47,48)(H,49,50)(H,51,52,53)/p-1/t15-,16+,17+,18+,19+,20+,21+,22-,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,38+,39+,40+,41+/m0/s1
• InChIKey: KYVVYAXIEUKFDR-LJSLDIQGSA-M
• XLogP: -5.97
• TPSA: 414.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.05
LogP ≤ 5	-5.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate?

The IUPAC name of [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate (CID 23246767) is [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate.

What is the SMILES notation for [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate?

The canonical SMILES for [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate is COC[C@H]1O[C@@H](CCN)[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OC)[C@H](OC)[C@H]4OC)[C@H](OC)[C@H]3OC)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1OC.

What is the InChIKey of [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate?

The InChIKey is KYVVYAXIEUKFDR-LJSLDIQGSA-M. The full InChI is InChI=1S/C41H71NO30S/c1-54-14-18-24(30(72-73(51,52)53)22(55-2)15(63-18)10-11-42)67-41-35(62-9)26(58-5)28(31(71-41)36(47)48)68-38-20(46)19(45)21(16(12-43)64-38)66-40-34(61-8)27(59-6)29(32(70-40)37(49)50)69-39-33(60-7)25(57-4)23(56-3)17(13-44)65-39/h15-35,38-41,43-46H,10-14,42H2,1-9H3,(H,47,48)(H,49,50)(H,51,52,53)/p-1/t15-,16+,17+,18+,19+,20+,21+,22-,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,38+,39+,40+,41+/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate?

[(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate has a molecular weight of 1089.05 g/mol, XLogP of -5.97, 26 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 23246767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).