1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E,2R,3S)-2-(methylamino)-5-(4-pentylphenyl)pent-4-ene-1,3-diol

2.1.2 InChI

InChI=1S/C17H27NO2/c1-3-4-5-6-14-7-9-15(10-8-14)11-12-17(20)16(13-19)18-2/h7-12,16-20H,3-6,13H2,1-2H3/b12-11+/t16-,17+/m1/s1

2.1.3 InChI Key

JYEXUQKROPHSEF-SFDDJJRUSA-N

2.1.4 Canonical SMILES

CCCCCC1=CC=C(C=C1)C=CC(C(CO)NC)O

2.1.5 Isomeric SMILES

CCCCCC1=CC=C(C=C1)/C=C/[C@@H]([C@@H](CO)NC)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Sk1-i

2. Chembl2376441

3. Schembl120911

4. Gtpl6622

5. Schembl14633002

6. Bdbm50443389

7. Ncgc00387119-01

8. Hy-119016

9. Cs-0066324

10. Q27088804

11. (2r,3s,4e)-n-methyl-5-(4'-pentylphenyl)-2-aminopent-4-ene-1,3-diol

2.3 Create Date

2010-03-15

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₇NO₂
Molecular Weight	277.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	277.204179104 g/mol
Monoisotopic Mass	277.204179104 g/mol
Topological Polar Surface Area	52.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	260
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

SK1-I