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

C17H31NO12 — CID 134517622

IUPAC2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide
SMILESCCCNC(=O)C(O)C1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H31NO12/c1-2-3-18-16(27)13(26)15-11(24)10(23)14(7(5-20)28-15)30-17-12(25)9(22)8(21)6(4-19)29-17/h6-15,17,19-26H,2-5H2,1H3,(H,18,27)/t6-,7-,8+,9+,10-,11-,12-,13?,14-,15?,17?/m1/s1
InChIKeyHAOHPFPKGKFFLK-CAVDKXOOSA-N
MW441.43 g/mol
LogP-5.46
Rot. Bonds8

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

2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide (PubChem CID 134517622) has the molecular formula C17H31NO12 and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide.

Molecular Properties

Compound Name2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide
PubChem CID134517622
Molecular FormulaC17H31NO12
Molecular Weight441.43 g/mol
Exact Mass441.18
IUPAC Name2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide
SMILESCCCNC(=O)C(O)C1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H31NO12/c1-2-3-18-16(27)13(26)15-11(24)10(23)14(7(5-20)28-15)30-17-12(25)9(22)8(21)6(4-19)29-17/h6-15,17,19-26H,2-5H2,1H3,(H,18,27)/t6-,7-,8+,9+,10-,11-,12-,13?,14-,15?,17?/m1/s1
InChIKeyHAOHPFPKGKFFLK-CAVDKXOOSA-N
XLogP-5.46
TPSA218.63 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500441.43
LogP ≤ 5-5.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide?
The IUPAC name of 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide (CID 134517622) is 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide.
What is the SMILES notation for 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide?
The canonical SMILES for 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide is CCCNC(=O)C(O)C1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide?
The InChIKey is HAOHPFPKGKFFLK-CAVDKXOOSA-N. The full InChI is InChI=1S/C17H31NO12/c1-2-3-18-16(27)13(26)15-11(24)10(23)14(7(5-20)28-15)30-17-12(25)9(22)8(21)6(4-19)29-17/h6-15,17,19-26H,2-5H2,1H3,(H,18,27)/t6-,7-,8+,9+,10-,11-,12-,13?,14-,15?,17?/m1/s1.
What are the key properties of 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide?
2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide has a molecular weight of 441.43 g/mol, XLogP of -5.46, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-N-propylacetamide is sourced from PubChem (CID 134517622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).