N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C27H47NO21 — CID 122596621

IUPACN-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

SMILESCC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1OC1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)OC(CO)[C@@H](O)C2O)[C@H]1O

InChIInChI=1S/C27H47NO21/c1-7(34)28-13-17(38)22(47-26-20(41)18(39)14(35)9(3-30)44-26)12(6-33)46-25(13)49-24-16(37)10(4-31)45-27(21(24)42)48-23-11(5-32)43-8(2-29)15(36)19(23)40/h8-27,29-33,35-42H,2-6H2,1H3,(H,28,34)/t8?,9?,10?,11?,12?,13?,14-,15+,16-,17?,18?,19?,20-,21-,22+,23+,24?,25-,26-,27-/m0/s1

InChIKeyYTINTVYELLRLDJ-UIWKMRDYSA-N

MW721.66 g/mol

LogP-9.56

Rot. Bonds12

About N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 122596621) has the molecular formula C27H47NO21 and a molecular weight of 721.66 g/mol. Its IUPAC name is N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound Name	N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID	122596621
Molecular Formula	C27H47NO21
Molecular Weight	721.66 g/mol
Exact Mass	721.26
IUPAC Name	N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES	CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1OC1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)OC(CO)[C@@H](O)C2O)[C@H]1O
InChI	InChI=1S/C27H47NO21/c1-7(34)28-13-17(38)22(47-26-20(41)18(39)14(35)9(3-30)44-26)12(6-33)46-25(13)49-24-16(37)10(4-31)45-27(21(24)42)48-23-11(5-32)43-8(2-29)15(36)19(23)40/h8-27,29-33,35-42H,2-6H2,1H3,(H,28,34)/t8?,9?,10?,11?,12?,13?,14-,15+,16-,17?,18?,19?,20-,21-,22+,23+,24?,25-,26-,27-/m0/s1
InChIKey	YTINTVYELLRLDJ-UIWKMRDYSA-N
XLogP	-9.56
TPSA	356.70 Å²
H-Bond Donors	14
H-Bond Acceptors	21
Rotatable Bonds	12
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.66
LogP ≤ 5	-9.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 122596621) is N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

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

The canonical SMILES for N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1OC1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)OC(CO)[C@@H](O)C2O)[C@H]1O.

What is the InChIKey of N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The InChIKey is YTINTVYELLRLDJ-UIWKMRDYSA-N. The full InChI is InChI=1S/C27H47NO21/c1-7(34)28-13-17(38)22(47-26-20(41)18(39)14(35)9(3-30)44-26)12(6-33)46-25(13)49-24-16(37)10(4-31)45-27(21(24)42)48-23-11(5-32)43-8(2-29)15(36)19(23)40/h8-27,29-33,35-42H,2-6H2,1H3,(H,28,34)/t8?,9?,10?,11?,12?,13?,14-,15+,16-,17?,18?,19?,20-,21-,22+,23+,24?,25-,26-,27-/m0/s1.

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

Where does this data come from?

All data for N-[(2S,5S)-2-[(2S,3S,5S)-2-[(3S,5S)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 122596621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).