(2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C55H95NO39 — CID 118477045

About (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 118477045) has the molecular formula C55H95NO39 and a molecular weight of 1394.33 g/mol. Its IUPAC name is (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 118477045
• Molecular Formula: C55H95NO39
• Molecular Weight: 1394.33 g/mol
• Exact Mass: 1393.55
• IUPAC Name: (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: C[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO[C@H]4OC(CO)[C@@H](O)C(O)[C@H]4O)[C@@H](O)C(O[C@H]4O[C@H](CO)[C@@H](O)C(O)C4O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)C(O[C@]6(C(=O)O)C[C@@H](O)[C@@H](N)C(C(O)C(O)CO)O6)[C@@H]5O)C(O)[C@@H]4C)[C@H]3O)C(O)[C@@H]2C)C(O)[C@@H]1C
• InChI: InChI=1S/C55H95NO39/c1-14-17(4)82-23(10-61)41(28(14)66)89-48-15(2)29(67)42(24(11-62)86-48)90-51-39(77)45(35(73)26(88-51)13-81-50-38(76)36(74)32(70)20(7-58)83-50)92-53-47(37(75)33(71)21(8-59)85-53)93-49-16(3)30(68)43(25(12-63)87-49)91-52-40(78)46(34(72)22(9-60)84-52)95-55(54(79)80)5-18(64)27(56)44(94-55)31(69)19(65)6-57/h14-53,57-78H,5-13,56H2,1-4H3,(H,79,80)/t14-,15+,16+,17+,18-,19?,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?,46?,47?,48+,49+,50+,51+,52+,53-,55+/m1/s1
• InChIKey: AMCRNPAFDLXZEJ-PUTHLMNSSA-N
• XLogP: -14.38
• TPSA: 646.83 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.33
LogP ≤ 5	-14.38
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 118477045) is (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is C[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO[C@H]4OC(CO)[C@@H](O)C(O)[C@H]4O)[C@@H](O)C(O[C@H]4O[C@H](CO)[C@@H](O)C(O)C4O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)C(O[C@]6(C(=O)O)C[C@@H](O)[C@@H](N)C(C(O)C(O)CO)O6)[C@@H]5O)C(O)[C@@H]4C)[C@H]3O)C(O)[C@@H]2C)C(O)[C@@H]1C.

What is the InChIKey of (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is AMCRNPAFDLXZEJ-PUTHLMNSSA-N. The full InChI is InChI=1S/C55H95NO39/c1-14-17(4)82-23(10-61)41(28(14)66)89-48-15(2)29(67)42(24(11-62)86-48)90-51-39(77)45(35(73)26(88-51)13-81-50-38(76)36(74)32(70)20(7-58)83-50)92-53-47(37(75)33(71)21(8-59)85-53)93-49-16(3)30(68)43(25(12-63)87-49)91-52-40(78)46(34(72)22(9-60)84-52)95-55(54(79)80)5-18(64)27(56)44(94-55)31(69)19(65)6-57/h14-53,57-78H,5-13,56H2,1-4H3,(H,79,80)/t14-,15+,16+,17+,18-,19?,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?,46?,47?,48+,49+,50+,51+,52+,53-,55+/m1/s1.

What are the key properties of (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1394.33 g/mol, XLogP of -14.38, 25 rotatable bonds, 24 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 118477045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).