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Also known as: Einecs 248-317-5, [(2s,3r,4s,5s,6r)-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecanoyloxyoxan-3-yl] octadecanoate, Schembl285607, Unii-33x4x4b90s, Dtxsid00181661, 33x4x4b90s

Molecular Formula

C₄₈H₉₀O₁₃

Molecular Weight

875.2 g/mol

InChI Key

MZNXRHOLDWQYRX-CBKJUIDTSA-N

1 2D Structure

Sucrose Distearate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecanoyloxyoxan-3-yl] octadecanoate

2.1.2 InChI

InChI=1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(52)58-46-44(56)42(54)38(35-49)60-48(46,47(37-51)45(57)43(55)39(36-50)59-47)61-41(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51,54-57H,3-37H2,1-2H3/t38-,39-,42-,43-,44+,45+,46-,47+,48+/m1/s1

2.1.3 InChI Key

MZNXRHOLDWQYRX-CBKJUIDTSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)OC1C(C(C(OC1(C2(C(C(C(O2)CO)O)O)CO)OC(=O)CCCCCCCCCCCCCCCCC)CO)O)O

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@]1([C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)OC(=O)CCCCCCCCCCCCCCCCC)CO)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Sucrose Distearate

2.2.2 Depositor-Supplied Synonyms

1. Einecs 248-317-5

2. [(2s,3r,4s,5s,6r)-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecanoyloxyoxan-3-yl] Octadecanoate

3. Schembl285607

4. Unii-33x4x4b90s

5. Dtxsid00181661

6. 33x4x4b90s

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₉₀O₁₃
Molecular Weight	875.2 g/mol
XLogP3	13.3
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	40
Exact Mass	874.63814292 g/mol
Monoisotopic Mass	874.63814292 g/mol
Topological Polar Surface Area	213 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1