N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide

C51H86N4O35 — CID 87623987

About N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide

N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (PubChem CID 87623987) has the molecular formula C51H86N4O35 and a molecular weight of 1315.24 g/mol. Its IUPAC name is N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
• PubChem CID: 87623987
• Molecular Formula: C51H86N4O35
• Molecular Weight: 1315.24 g/mol
• Exact Mass: 1314.51
• IUPAC Name: N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(O)[C@H](O)[C@H](CO)O[C@H]1OC1[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](C)C(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C51H86N4O35/c1-13-25(52-14(2)62)36(73)41(22(10-60)79-13)86-48-28(55-17(5)65)37(74)42(23(11-61)84-48)87-49-40(77)43(88-51-45(39(76)32(69)21(9-59)83-51)90-47-27(54-16(4)64)35(72)30(67)19(7-57)81-47)33(70)24(85-49)12-78-50-44(38(75)31(68)20(8-58)82-50)89-46-26(53-15(3)63)34(71)29(66)18(6-56)80-46/h13,18-51,56-61,66-77H,6-12H2,1-5H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)/t13-,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+/m0/s1
• InChIKey: WGUMNXHNIMPMNU-VSHFVEGHSA-N
• XLogP: -14.63
• TPSA: 600.53 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.24
LogP ≤ 5	-14.63
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

The IUPAC name of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (CID 87623987) is N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is CC(=O)NC1C(O)[C@H](O)[C@H](CO)O[C@H]1OC1[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](C)C(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

The InChIKey is WGUMNXHNIMPMNU-VSHFVEGHSA-N. The full InChI is InChI=1S/C51H86N4O35/c1-13-25(52-14(2)62)36(73)41(22(10-60)79-13)86-48-28(55-17(5)65)37(74)42(23(11-61)84-48)87-49-40(77)43(88-51-45(39(76)32(69)21(9-59)83-51)90-47-27(54-16(4)64)35(72)30(67)19(7-57)81-47)33(70)24(85-49)12-78-50-44(38(75)31(68)20(8-58)82-50)89-46-26(53-15(3)63)34(71)29(66)18(6-56)80-46/h13,18-51,56-61,66-77H,6-12H2,1-5H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)/t13-,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+/m0/s1.

What are the key properties of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide has a molecular weight of 1315.24 g/mol, XLogP of -14.63, 23 rotatable bonds, 22 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is sourced from PubChem (CID 87623987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).