2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide

C21H32N2O12 — CID 129421554

IUPAC2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide
SMILESO=C(N/N=C\[C@H](O)[C@H](O)[C@H](COC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO)c1ccccc1O
InChIInChI=1S/C21H32N2O12/c24-6-14(28)11(8-34-9-16-19(31)20(32)18(30)15(7-25)35-16)17(29)13(27)5-22-23-21(33)10-3-1-2-4-12(10)26/h1-5,11,13-20,24-32H,6-9H2,(H,23,33)/b22-5-/t11-,13+,14-,15-,16+,17-,18+,19-,20+/m1/s1
InChIKeyUVGMJUOUUYTUCE-LYKWWQBUSA-N
MW504.49 g/mol
LogP-4.34
Rot. Bonds12

About 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide

2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide (PubChem CID 129421554) has the molecular formula C21H32N2O12 and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide
PubChem CID129421554
Molecular FormulaC21H32N2O12
Molecular Weight504.49 g/mol
Exact Mass504.20
IUPAC Name2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide
SMILESO=C(N/N=C\[C@H](O)[C@H](O)[C@H](COC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO)c1ccccc1O
InChIInChI=1S/C21H32N2O12/c24-6-14(28)11(8-34-9-16-19(31)20(32)18(30)15(7-25)35-16)17(29)13(27)5-22-23-21(33)10-3-1-2-4-12(10)26/h1-5,11,13-20,24-32H,6-9H2,(H,23,33)/b22-5-/t11-,13+,14-,15-,16+,17-,18+,19-,20+/m1/s1
InChIKeyUVGMJUOUUYTUCE-LYKWWQBUSA-N
XLogP-4.34
TPSA241.99 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 5-4.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide?
The IUPAC name of 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide (CID 129421554) is 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide is O=C(N/N=C\[C@H](O)[C@H](O)[C@H](COC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide?
The InChIKey is UVGMJUOUUYTUCE-LYKWWQBUSA-N. The full InChI is InChI=1S/C21H32N2O12/c24-6-14(28)11(8-34-9-16-19(31)20(32)18(30)15(7-25)35-16)17(29)13(27)5-22-23-21(33)10-3-1-2-4-12(10)26/h1-5,11,13-20,24-32H,6-9H2,(H,23,33)/b22-5-/t11-,13+,14-,15-,16+,17-,18+,19-,20+/m1/s1.
What are the key properties of 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide?
2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide has a molecular weight of 504.49 g/mol, XLogP of -4.34, 12 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(Z)-[(2S,3R,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide is sourced from PubChem (CID 129421554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).