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

C21H37NO16 — CID 162987939

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

SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2NC(C)=O)[C@H]1O

InChIInChI=1S/C21H37NO16/c1-6(26)22-10-13(29)17(37-21-15(31)14(30)11(27)7(3-23)35-21)9(5-25)36-19(10)38-18-12(28)8(4-24)34-20(33-2)16(18)32/h7-21,23-25,27-32H,3-5H2,1-2H3,(H,22,26)/t7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18-,19+,20-,21+/m1/s1

InChIKeyNZJZIHWJSWDRGH-YBYNMLHASA-N

MW559.52 g/mol

LogP-6.78

Rot. Bonds9

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

N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 162987939) has the molecular formula C21H37NO16 and a molecular weight of 559.52 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound Name	N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID	162987939
Molecular Formula	C21H37NO16
Molecular Weight	559.52 g/mol
Exact Mass	559.21
IUPAC Name	N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES	CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2NC(C)=O)[C@H]1O
InChI	InChI=1S/C21H37NO16/c1-6(26)22-10-13(29)17(37-21-15(31)14(30)11(27)7(3-23)35-21)9(5-25)36-19(10)38-18-12(28)8(4-24)34-20(33-2)16(18)32/h7-21,23-25,27-32H,3-5H2,1-2H3,(H,22,26)/t7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18-,19+,20-,21+/m1/s1
InChIKey	NZJZIHWJSWDRGH-YBYNMLHASA-N
XLogP	-6.78
TPSA	266.55 Å²
H-Bond Donors	10
H-Bond Acceptors	16
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	-6.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 162987939) is N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

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

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

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

The InChIKey is NZJZIHWJSWDRGH-YBYNMLHASA-N. The full InChI is InChI=1S/C21H37NO16/c1-6(26)22-10-13(29)17(37-21-15(31)14(30)11(27)7(3-23)35-21)9(5-25)36-19(10)38-18-12(28)8(4-24)34-20(33-2)16(18)32/h7-21,23-25,27-32H,3-5H2,1-2H3,(H,22,26)/t7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18-,19+,20-,21+/m1/s1.

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

N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 559.52 g/mol, XLogP of -6.78, 9 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 162987939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).