2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid

C45H79NO38 — CID 126705410

About 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid

2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid (PubChem CID 126705410) has the molecular formula C45H79NO38 and a molecular weight of 1242.10 g/mol. Its IUPAC name is 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid
• PubChem CID: 126705410
• Molecular Formula: C45H79NO38
• Molecular Weight: 1242.10 g/mol
• Exact Mass: 1241.43
• IUPAC Name: 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid
• SMILES: CN(CC(O)[C@@H](O)[C@H](O)[C@H](O)COC1OC(CO[C@@H]2OC(CO[C@@H]3OC(CO[C@@H]4OC(CO[C@@H]5OC(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OCC(=O)O
• InChI: InChI=1S/C45H79NO38/c1-46(78-10-19(50)51)2-11(48)20(52)21(53)12(49)4-72-40-35(67)29(61)23(55)14(80-40)6-74-42-37(69)31(63)25(57)16(82-42)8-76-44-39(71)33(65)27(59)18(84-44)9-77-45-38(70)32(64)26(58)17(83-45)7-75-43-36(68)30(62)24(56)15(81-43)5-73-41-34(66)28(60)22(54)13(3-47)79-41/h11-18,20-45,47-49,52-71H,2-10H2,1H3,(H,50,51)/t11?,12-,13-,14?,15?,16?,17?,18?,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40?,41-,42-,43-,44-,45-/m1/s1
• InChIKey: LXPARNCRGOGPTE-VJDCQGELSA-N
• XLogP: -16.68
• TPSA: 625.82 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.10
LogP ≤ 5	-16.68
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid?

The IUPAC name of 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid (CID 126705410) is 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid.

What is the SMILES notation for 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid?

The canonical SMILES for 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid is CN(CC(O)[C@@H](O)[C@H](O)[C@H](O)COC1OC(CO[C@@H]2OC(CO[C@@H]3OC(CO[C@@H]4OC(CO[C@@H]5OC(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OCC(=O)O.

What is the InChIKey of 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid?

The InChIKey is LXPARNCRGOGPTE-VJDCQGELSA-N. The full InChI is InChI=1S/C45H79NO38/c1-46(78-10-19(50)51)2-11(48)20(52)21(53)12(49)4-72-40-35(67)29(61)23(55)14(80-40)6-74-42-37(69)31(63)25(57)16(82-42)8-76-44-39(71)33(65)27(59)18(84-44)9-77-45-38(70)32(64)26(58)17(83-45)7-75-43-36(68)30(62)24(56)15(81-43)5-73-41-34(66)28(60)22(54)13(3-47)79-41/h11-18,20-45,47-49,52-71H,2-10H2,1H3,(H,50,51)/t11?,12-,13-,14?,15?,16?,17?,18?,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40?,41-,42-,43-,44-,45-/m1/s1.

What are the key properties of 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid?

2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid has a molecular weight of 1242.10 g/mol, XLogP of -16.68, 27 rotatable bonds, 24 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexyl]amino]oxyacetic acid is sourced from PubChem (CID 126705410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).