2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate

C19H35NO14 — CID 70920345

IUPAC2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCNC(=O)C(O)[C@H](O)[C@H](COC[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O)C(O)CO
InChIInChI=1S/C19H35NO14/c1-8(23)19(31)33-3-2-20-18(30)17(29)13(25)9(10(24)4-21)6-32-7-12-15(27)16(28)14(26)11(5-22)34-12/h8-17,21-29H,2-7H2,1H3,(H,20,30)/t8?,9-,10?,11?,12-,13-,14+,15?,16-,17?/m1/s1
InChIKeyUFEYJEQSTLBQHG-IZURYZNVSA-N
MW501.48 g/mol
LogP-6.42
Rot. Bonds14

About 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate

2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate (PubChem CID 70920345) has the molecular formula C19H35NO14 and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate.

Molecular Properties

Compound Name2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate
PubChem CID70920345
Molecular FormulaC19H35NO14
Molecular Weight501.48 g/mol
Exact Mass501.21
IUPAC Name2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCNC(=O)C(O)[C@H](O)[C@H](COC[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O)C(O)CO
InChIInChI=1S/C19H35NO14/c1-8(23)19(31)33-3-2-20-18(30)17(29)13(25)9(10(24)4-21)6-32-7-12-15(27)16(28)14(26)11(5-22)34-12/h8-17,21-29H,2-7H2,1H3,(H,20,30)/t8?,9-,10?,11?,12-,13-,14+,15?,16-,17?/m1/s1
InChIKeyUFEYJEQSTLBQHG-IZURYZNVSA-N
XLogP-6.42
TPSA255.93 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 5-6.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate?
The IUPAC name of 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate (CID 70920345) is 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate.
What is the SMILES notation for 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate?
The canonical SMILES for 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate is CC(O)C(=O)OCCNC(=O)C(O)[C@H](O)[C@H](COC[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O)C(O)CO.
What is the InChIKey of 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate?
The InChIKey is UFEYJEQSTLBQHG-IZURYZNVSA-N. The full InChI is InChI=1S/C19H35NO14/c1-8(23)19(31)33-3-2-20-18(30)17(29)13(25)9(10(24)4-21)6-32-7-12-15(27)16(28)14(26)11(5-22)34-12/h8-17,21-29H,2-7H2,1H3,(H,20,30)/t8?,9-,10?,11?,12-,13-,14+,15?,16-,17?/m1/s1.
What are the key properties of 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate?
2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate has a molecular weight of 501.48 g/mol, XLogP of -6.42, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-2,3,5,6-tetrahydroxy-4-[[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexanoyl]amino]ethyl 2-hydroxypropanoate is sourced from PubChem (CID 70920345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).