N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide

C21H39NO15 — CID 91853441

IUPACN-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide

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

InChIInChI=1S/C21H39NO15/c1-7-12(28)15(31)18(33-3)20(34-7)37-19-16(32)14(30)11(6-25)35-21(19)36-17(13(29)10(27)5-24)9(4-23)22-8(2)26/h7,9-21,23-25,27-32H,4-6H2,1-3H3,(H,22,26)/t7-,9-,10+,11+,12+,13-,14-,15+,16-,17+,18-,19+,20-,21-/m0/s1

InChIKeyCORWYEXWGUCIJU-VNKHFYRVSA-N

MW545.54 g/mol

LogP-6.11

Rot. Bonds12

About N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide

N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide (PubChem CID 91853441) has the molecular formula C21H39NO15 and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide.

Molecular Properties

Compound Name	N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide
PubChem CID	91853441
Molecular Formula	C21H39NO15
Molecular Weight	545.54 g/mol
Exact Mass	545.23
IUPAC Name	N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide
SMILES	CO[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H](O)[C@H]1O
InChI	InChI=1S/C21H39NO15/c1-7-12(28)15(31)18(33-3)20(34-7)37-19-16(32)14(30)11(6-25)35-21(19)36-17(13(29)10(27)5-24)9(4-23)22-8(2)26/h7,9-21,23-25,27-32H,4-6H2,1-3H3,(H,22,26)/t7-,9-,10+,11+,12+,13-,14-,15+,16-,17+,18-,19+,20-,21-/m0/s1
InChIKey	CORWYEXWGUCIJU-VNKHFYRVSA-N
XLogP	-6.11
TPSA	257.32 Å²
H-Bond Donors	10
H-Bond Acceptors	15
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	-6.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide (CID 91853441) is N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide?

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

What is the InChIKey of N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide?

The InChIKey is CORWYEXWGUCIJU-VNKHFYRVSA-N. The full InChI is InChI=1S/C21H39NO15/c1-7-12(28)15(31)18(33-3)20(34-7)37-19-16(32)14(30)11(6-25)35-21(19)36-17(13(29)10(27)5-24)9(4-23)22-8(2)26/h7,9-21,23-25,27-32H,4-6H2,1-3H3,(H,22,26)/t7-,9-,10+,11+,12+,13-,14-,15+,16-,17+,18-,19+,20-,21-/m0/s1.

What are the key properties of N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide?

N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide has a molecular weight of 545.54 g/mol, XLogP of -6.11, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6-tetrahydroxyhexan-2-yl]acetamide is sourced from PubChem (CID 91853441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).