(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid

C20H39NO6 — CID 6475782

IUPAC(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid
SMILESCCCCCCC(O)CCCCCC/C=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/b14-11+/t15?,16-,17+,18+,19-/m1/s1
InChIKeyUAPFYKYEEDCCTL-IVSDQKRDSA-N
MW389.53 g/mol
LogP1.71
Rot. Bonds17

About (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid

(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid (PubChem CID 6475782) has the molecular formula C20H39NO6 and a molecular weight of 389.53 g/mol. Its IUPAC name is (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid
PubChem CID6475782
Molecular FormulaC20H39NO6
Molecular Weight389.53 g/mol
Exact Mass389.28
IUPAC Name(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid
SMILESCCCCCCC(O)CCCCCC/C=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/b14-11+/t15?,16-,17+,18+,19-/m1/s1
InChIKeyUAPFYKYEEDCCTL-IVSDQKRDSA-N
XLogP1.71
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.53
LogP ≤ 51.71
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,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid with MolForge

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Related Compounds

(E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid
CID 10071415
(E)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439076
(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 163051310
(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439079
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418
octacos-21-en-10-ol
CID 163011476
14-hydroxyicos-2-enoic acid
CID 54225996
(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid
CID 156679594
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
4-hydroxydocosa-9,13-dienoic acid
CID 139805405
5,8-dihydroxyoctadec-9-enoic acid
CID 74202868

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid?
The IUPAC name of (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid (CID 6475782) is (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid?
The canonical SMILES for (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid is CCCCCCC(O)CCCCCC/C=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](N)C(=O)O.
What is the InChIKey of (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid?
The InChIKey is UAPFYKYEEDCCTL-IVSDQKRDSA-N. The full InChI is InChI=1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/b14-11+/t15?,16-,17+,18+,19-/m1/s1.
What are the key properties of (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid?
(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid has a molecular weight of 389.53 g/mol, XLogP of 1.71, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid is sourced from PubChem (CID 6475782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).