1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-O-(2,3-didodecoxypropyl) 5-O-(6-methyl-7-oxophenoxazin-3-yl) pentanedioate

2.1.2 InChI

InChI=1S/C45H69NO8/c1-4-6-8-10-12-14-16-18-20-22-31-50-34-38(51-32-23-21-19-17-15-13-11-9-7-5-2)35-52-43(48)25-24-26-44(49)53-37-27-28-39-42(33-37)54-45-36(3)41(47)30-29-40(45)46-39/h27-30,33,38H,4-26,31-32,34-35H2,1-3H3

2.1.3 InChI Key

FYOMYGYHAZESGQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCOCC(COC(=O)CCCC(=O)OC1=CC2=C(C=C1)N=C3C=CC(=O)C(=C3O2)C)OCCCCCCCCCCCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 195833-46-6

2. Lipase Substrate Chromogenic

3. Dtxsid90583514

4. Lipase Substrate, >=95% (hplc)

2.3 Create Date

2007-07-12

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₆₉NO₈
Molecular Weight	752.0 g/mol
XLogP3	12.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	34
Exact Mass	751.50231816 g/mol
Monoisotopic Mass	751.50231816 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1160
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Lipase Substrate

Lipase Substrate

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