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2D Structure
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

2D Structure

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 Weight 875.2 g/mol
Molecular Formula C48H90O13
XLogP313.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count40
Exact Mass874.63814292 g/mol
Monoisotopic Mass874.63814292 g/mol
Topological Polar Surface Area213 Ų
Heavy Atom Count61
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1