[(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate

C56H95N3O21S — CID 88848788

About [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate

[(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 88848788) has the molecular formula C56H95N3O21S and a molecular weight of 1178.44 g/mol. Its IUPAC name is [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 88848788
• Molecular Formula: C56H95N3O21S
• Molecular Weight: 1178.44 g/mol
• Exact Mass: 1177.62
• IUPAC Name: [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)OC[C@H]2O[C@@H](O[C@@H]3C(O)[C@H](NC(=O)OC(C)(C)C)CC(C)[C@H]3O[C@H]3OC(CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)C3C)[C@@H](O)C2OC2O[C@@H](CNC(=O)OC(C)(C)C)C(O)[C@@H](O)[C@H]2C)c(C(C)C)c1
• InChI: InChI=1S/C56H95N3O21S/c1-25(2)31-20-32(26(3)4)47(33(21-31)27(5)6)81(69,70)71-24-37-45(76-49-30(9)39(61)42(64)36(73-49)23-58-52(67)79-55(13,14)15)43(65)50(74-37)77-46-40(62)34(59-53(68)80-56(16,17)18)19-28(7)44(46)75-48-29(8)38(60)41(63)35(72-48)22-57-51(66)78-54(10,11)12/h20-21,25-30,34-46,48-50,60-65H,19,22-24H2,1-18H3,(H,57,66)(H,58,67)(H,59,68)/t28?,29?,30-,34-,35?,36+,37-,38-,39+,40?,41-,42?,43+,44-,45?,46-,48-,49?,50+/m1/s1
• InChIKey: TZAZPSDLODFVEK-MXZMHBSHSA-N
• XLogP: 4.51
• TPSA: 335.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.44
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 88848788) is [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate.

What is the SMILES notation for [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)OC[C@H]2O[C@@H](O[C@@H]3C(O)[C@H](NC(=O)OC(C)(C)C)CC(C)[C@H]3O[C@H]3OC(CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)C3C)[C@@H](O)C2OC2O[C@@H](CNC(=O)OC(C)(C)C)C(O)[C@@H](O)[C@H]2C)c(C(C)C)c1.

What is the InChIKey of [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate?

The InChIKey is TZAZPSDLODFVEK-MXZMHBSHSA-N. The full InChI is InChI=1S/C56H95N3O21S/c1-25(2)31-20-32(26(3)4)47(33(21-31)27(5)6)81(69,70)71-24-37-45(76-49-30(9)39(61)42(64)36(73-49)23-58-52(67)79-55(13,14)15)43(65)50(74-37)77-46-40(62)34(59-53(68)80-56(16,17)18)19-28(7)44(46)75-48-29(8)38(60)41(63)35(72-48)22-57-51(66)78-54(10,11)12/h20-21,25-30,34-46,48-50,60-65H,19,22-24H2,1-18H3,(H,57,66)(H,58,67)(H,59,68)/t28?,29?,30-,34-,35?,36+,37-,38-,39+,40?,41-,42?,43+,44-,45?,46-,48-,49?,50+/m1/s1.

What are the key properties of [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate?

[(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 1178.44 g/mol, XLogP of 4.51, 18 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5S)-3-[(3R,4S,6S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-5-[(1R,2R,5R)-2-[(2S,4R,5S)-4,5-dihydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 88848788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).