(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol

C21H43NO5 — CID 10572438

IUPAC(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol
SMILESCCCCCCC(O)CCCCCC/C=C/C[C@@H](O)[C@H](O)C(N)(CO)CO
InChIInChI=1S/C21H43NO5/c1-2-3-4-10-13-18(25)14-11-8-6-5-7-9-12-15-19(26)20(27)21(22,16-23)17-24/h9,12,18-20,23-27H,2-8,10-11,13-17,22H2,1H3/b12-9+/t18?,19-,20+/m1/s1
InChIKeyZPWAKEGUGTYZJD-HYNNSGISSA-N
MW389.58 g/mol
LogP2.01
Rot. Bonds18

About (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol

(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol (PubChem CID 10572438) has the molecular formula C21H43NO5 and a molecular weight of 389.58 g/mol. Its IUPAC name is (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol.

Molecular Properties

Compound Name(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol
PubChem CID10572438
Molecular FormulaC21H43NO5
Molecular Weight389.58 g/mol
Exact Mass389.31
IUPAC Name(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol
SMILESCCCCCCC(O)CCCCCC/C=C/C[C@@H](O)[C@H](O)C(N)(CO)CO
InChIInChI=1S/C21H43NO5/c1-2-3-4-10-13-18(25)14-11-8-6-5-7-9-12-15-19(26)20(27)21(22,16-23)17-24/h9,12,18-20,23-27H,2-8,10-11,13-17,22H2,1H3/b12-9+/t18?,19-,20+/m1/s1
InChIKeyZPWAKEGUGTYZJD-HYNNSGISSA-N
XLogP2.01
TPSA127.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 52.01
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,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid
CID 162987229
octacos-21-en-10-ol
CID 163011476
(Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid
CID 10246988
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
(E)-heptadec-9-ene-6,7-diol
CID 173310595
(Z)-tetracos-6-en-10-ol
CID 168947717
(7R)-18-amino-18-methylnonadec-9-en-7-ol
CID 91079816
(7R)-18-amino-18-butyldocos-9-en-7-ol
CID 90750156
(E)-heptadec-7-en-5-ol
CID 122442571
octadec-9-ene-1,2-diol
CID 139720566

Frequently Asked Questions

What is the IUPAC name of (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol?
The IUPAC name of (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol (CID 10572438) is (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol.
What is the SMILES notation for (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol?
The canonical SMILES for (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol is CCCCCCC(O)CCCCCC/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-1,3,4,14-tetrol?
The InChIKey is ZPWAKEGUGTYZJD-HYNNSGISSA-N. The full InChI is InChI=1S/C21H43NO5/c1-2-3-4-10-13-18(25)14-11-8-6-5-7-9-12-15-19(26)20(27)21(22,16-23)17-24/h9,12,18-20,23-27H,2-8,10-11,13-17,22H2,1H3/b12-9+/t18?,19-,20+/m1/s1.
What are the key properties of (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol?
(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol has a molecular weight of 389.58 g/mol, XLogP of 2.01, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol is sourced from PubChem (CID 10572438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).