(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C21H31NO11 — CID 67534478

IUPAC(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESC=CC(NC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C21H31NO11/c1-2-11(10-6-4-3-5-7-10)22-20(31)17(29)16(28)19(12(25)8-23)33-21-18(30)15(27)14(26)13(9-24)32-21/h2-7,11-19,21,23-30H,1,8-9H2,(H,22,31)/t11?,12-,13-,14+,15+,16-,17-,18-,19-,21+/m1/s1
InChIKeyUGPCBRVDWFFKLG-OTBYZGPQSA-N
MW473.48 g/mol
LogP-3.71
Rot. Bonds11

About (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 67534478) has the molecular formula C21H31NO11 and a molecular weight of 473.48 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
PubChem CID67534478
Molecular FormulaC21H31NO11
Molecular Weight473.48 g/mol
Exact Mass473.19
IUPAC Name(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESC=CC(NC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C21H31NO11/c1-2-11(10-6-4-3-5-7-10)22-20(31)17(29)16(28)19(12(25)8-23)33-21-18(30)15(27)14(26)13(9-24)32-21/h2-7,11-19,21,23-30H,1,8-9H2,(H,22,31)/t11?,12-,13-,14+,15+,16-,17-,18-,19-,21+/m1/s1
InChIKeyUGPCBRVDWFFKLG-OTBYZGPQSA-N
XLogP-3.71
TPSA209.40 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.48
LogP ≤ 5-3.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The IUPAC name of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 67534478) is (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.
What is the SMILES notation for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The canonical SMILES for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is C=CC(NC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The InChIKey is UGPCBRVDWFFKLG-OTBYZGPQSA-N. The full InChI is InChI=1S/C21H31NO11/c1-2-11(10-6-4-3-5-7-10)22-20(31)17(29)16(28)19(12(25)8-23)33-21-18(30)15(27)14(26)13(9-24)32-21/h2-7,11-19,21,23-30H,1,8-9H2,(H,22,31)/t11?,12-,13-,14+,15+,16-,17-,18-,19-,21+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 473.48 g/mol, XLogP of -3.71, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 67534478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).