(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid

C21H41NO6 — CID 162987229

IUPAC(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid
SMILESCCCCCC[C@H](O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C21H41NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,17-19,23-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t17-,18+,19-,21-/m0/s1
InChIKeyVYUHMYFZWTWSOT-HRKMLGEESA-N
MW403.56 g/mol
LogP2.10
Rot. Bonds18

About (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid

(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid (PubChem CID 162987229) has the molecular formula C21H41NO6 and a molecular weight of 403.56 g/mol. Its IUPAC name is (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid
PubChem CID162987229
Molecular FormulaC21H41NO6
Molecular Weight403.56 g/mol
Exact Mass403.29
IUPAC Name(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid
SMILESCCCCCC[C@H](O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C21H41NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,17-19,23-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t17-,18+,19-,21-/m0/s1
InChIKeyVYUHMYFZWTWSOT-HRKMLGEESA-N
XLogP2.10
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid with MolForge

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Related Compounds

(Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid
CID 10246988
(E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid
CID 10454600
(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol
CID 10572438
(E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid
CID 24798244
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid
CID 174790146
octacos-21-en-10-ol
CID 163011476
(7R)-18-amino-18-butyldocos-9-en-7-ol
CID 90750156
(7R)-18-amino-18-methylnonadec-9-en-7-ol
CID 91079816
(Z)-octadec-10-en-8-ol
CID 173051806
octadec-9-ene-1,2-diol
CID 139720566
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid?
The IUPAC name of (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid (CID 162987229) is (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid?
The canonical SMILES for (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid is CCCCCC[C@H](O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O.
What is the InChIKey of (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid?
The InChIKey is VYUHMYFZWTWSOT-HRKMLGEESA-N. The full InChI is InChI=1S/C21H41NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,17-19,23-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t17-,18+,19-,21-/m0/s1.
What are the key properties of (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid?
(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid has a molecular weight of 403.56 g/mol, XLogP of 2.10, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid is sourced from PubChem (CID 162987229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).