1 2D Structure

2D Structure

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 Formula	C₃₇H₆₁NO₄
Molecular Weight	583.9 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	23
Exact Mass	583.46005943 g/mol
Monoisotopic Mass	583.46005943 g/mol
Topological Polar Surface Area	92.8 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	522
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 137433-01-3

CAS 137433-01-3

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