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]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate

2.1.2 InChI

InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(32)40-28(26(37)24(35)22(33)19(16-29)39-28)27(18-31)25(36)23(34)20(17-30)38-27/h19-20,22-26,29-31,33-37H,2-18H2,1H3/t19-,20-,22-,23-,24+,25+,26-,27+,28+/m1/s1

2.1.3 InChI Key

ZPVGIKNDGJGLCO-VGAMQAOUSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OC1(C(C(C(C(O1)CO)O)O)O)C2(C(C(C(O2)CO)O)O)CO

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Sucrose Monopalmitate

2.2.2 Depositor-Supplied Synonyms

1. Sucrose Palmitate (van)

2. Einecs 247-706-7

3. Nsc 192746

4. Sucrose Palmitate [nf]

5. Unii-3osq643zk5

6. 3osq643zk5

7. Alpha-d-glucopyranoside, Beta-d-fructofuranosyl, Monohexadecanoate

8. Beta-d-fructofuranosyl-alpha-d-glucopyranoside Monohexadecanoate

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₅₂O₁₂
Molecular Weight	580.7 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	20
Exact Mass	580.34587709 g/mol
Monoisotopic Mass	580.34587709 g/mol
Topological Polar Surface Area	207 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	725
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

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