CAS 137433-01-3 manufacturers and suppliers on PharmaCompass

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Also known as:
Molecular Formula
C37H61NO4
Molecular Weight
583.9  g/mol
InChI Key
JWZHOIQKEORMDQ-UUYYBNIKSA-N

CAS 137433-01-3
1 2D Structure

CAS 137433-01-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid;(1S)-1-phenylethanamine
2.1.2 InChI
InChI=1S/C29H50O4.C8H11N/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2;1-7(9)8-5-3-2-4-6-8/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32);2-7H,9H2,1H3/t26-,27+,28+;7-/m10/s1
2.1.3 InChI Key
JWZHOIQKEORMDQ-UUYYBNIKSA-N
2.1.4 Canonical SMILES
CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OCC1=CC=CC=C1.CC(C1=CC=CC=C1)N
2.1.5 Isomeric SMILES
CCCCCCCCCCC[C@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O)OCC1=CC=CC=C1.C[C@@H](C1=CC=CC=C1)N
2.2 Create Date
2010-10-04
3 Chemical and Physical Properties
Molecular Weight 583.9 g/mol
Molecular Formula C37H61NO4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count23
Exact Mass583.46005943 g/mol
Monoisotopic Mass583.46005943 g/mol
Topological Polar Surface Area92.8 Ų
Heavy Atom Count42
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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