(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol

C21H43NO4 — CID 10643106

IUPAC(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol
SMILESCCCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](O)C(N)(CO)CO
InChIInChI=1S/C21H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(25)20(26)21(22,17-23)18-24/h14-15,19-20,23-26H,2-13,16-18,22H2,1H3/b15-14+/t19-,20+/m1/s1
InChIKeyGYIACRCQLNZXCY-PVGHIGJASA-N
MW373.58 g/mol
LogP3.04
Rot. Bonds18

About (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol

(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol (PubChem CID 10643106) has the molecular formula C21H43NO4 and a molecular weight of 373.58 g/mol. Its IUPAC name is (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol.

Molecular Properties

Compound Name(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol
PubChem CID10643106
Molecular FormulaC21H43NO4
Molecular Weight373.58 g/mol
Exact Mass373.32
IUPAC Name(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol
SMILESCCCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](O)C(N)(CO)CO
InChIInChI=1S/C21H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(25)20(26)21(22,17-23)18-24/h14-15,19-20,23-26H,2-13,16-18,22H2,1H3/b15-14+/t19-,20+/m1/s1
InChIKeyGYIACRCQLNZXCY-PVGHIGJASA-N
XLogP3.04
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol?
The IUPAC name of (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol (CID 10643106) is (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol.
What is the SMILES notation for (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol?
The canonical SMILES for (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol is CCCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](O)C(N)(CO)CO.
What is the InChIKey of (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol?
The InChIKey is GYIACRCQLNZXCY-PVGHIGJASA-N. The full InChI is InChI=1S/C21H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(25)20(26)21(22,17-23)18-24/h14-15,19-20,23-26H,2-13,16-18,22H2,1H3/b15-14+/t19-,20+/m1/s1.
What are the key properties of (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol?
(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol has a molecular weight of 373.58 g/mol, XLogP of 3.04, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol is sourced from PubChem (CID 10643106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).