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

C21H37NO16 — CID 91858810

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

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

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

InChIKeyAKZVTKGSBKIMHU-JFQCQZLHSA-N

MW559.52 g/mol

LogP-6.78

Rot. Bonds9

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

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 91858810) has the molecular formula C21H37NO16 and a molecular weight of 559.52 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name	N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID	91858810
Molecular Formula	C21H37NO16
Molecular Weight	559.52 g/mol
Exact Mass	559.21
IUPAC Name	N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES	CO[C@H]1[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1CO
InChI	InChI=1S/C21H37NO16/c1-6(25)22-10-13(28)11(26)7(3-23)36-20(10)38-18-16(31)17(33-2)8(4-24)37-21(18)34-5-9-12(27)14(29)15(30)19(32)35-9/h7-21,23-24,26-32H,3-5H2,1-2H3,(H,22,25)/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16+,17-,18+,19-,20+,21+/m1/s1
InChIKey	AKZVTKGSBKIMHU-JFQCQZLHSA-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,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 91858810) is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

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

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

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

The InChIKey is AKZVTKGSBKIMHU-JFQCQZLHSA-N. The full InChI is InChI=1S/C21H37NO16/c1-6(25)22-10-13(28)11(26)7(3-23)36-20(10)38-18-16(31)17(33-2)8(4-24)37-21(18)34-5-9-12(27)14(29)15(30)19(32)35-9/h7-21,23-24,26-32H,3-5H2,1-2H3,(H,22,25)/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,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-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,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 91858810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).