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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 DATA COMPILATION #PharmaFlow

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1 DATA COMPILATION #PharmaFlow

Synopsis

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Chemistry

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Also known as: Dianhydro-d-mannitol monooleate, Arlacel a, Einecs 246-872-8, D-mannitol, dianhydro-, mono-9-octadecenoate, (z)-, Schembl3666282, Dtxsid0025525

Molecular Formula

C₂₄H₄₂O₅

Molecular Weight

410.6 g/mol

InChI Key

JDRAOGVAQOVDEB-KTKRTIGZSA-N

1 2D Structure

Mannide Monooleate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) (Z)-octadec-9-enoate

2.1.2 InChI

InChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h9-10,20-21,23-25H,2-8,11-19H2,1H3/b10-9-

2.1.3 InChI Key

JDRAOGVAQOVDEB-KTKRTIGZSA-N

2.1.4 Canonical SMILES

CCCCCCCCC=CCCCCCCCC(=O)OC1COC2C1OCC2O

2.1.5 Isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC1COC2C1OCC2O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Arlacel A

2. Mannide Mono-oleate

3. Mannide Monooleate

4. Montanide Isa 720

2.2.2 Depositor-Supplied Synonyms

1. Dianhydro-d-mannitol Monooleate

2. Arlacel A

3. Einecs 246-872-8

4. D-mannitol, Dianhydro-, Mono-9-octadecenoate, (z)-

5. Schembl3666282

6. Dtxsid0025525

2.3 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₂O₅
Molecular Weight	410.6 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	17
Exact Mass	410.30322444 g/mol
Monoisotopic Mass	410.30322444 g/mol
Topological Polar Surface Area	65 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	464
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1