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Also known as: Sucrose, 1-stearate, 136152-91-5, 58rp7ju52k, [(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octadecanoate, Unii-58rp7ju52k, 1-stearatesucrose

Molecular Formula

C₃₀H₅₆O₁₂

Molecular Weight

608.8 g/mol

InChI Key

SZYSLWCAWVWFLT-UTGHZIEOSA-N

FDA UNII

58RP7JU52K

1 2D Structure

Sucrose Stearate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octadecanoate

2.1.2 InChI

InChI=1S/C30H56O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)39-20-30(28(38)25(35)22(19-32)41-30)42-29-27(37)26(36)24(34)21(18-31)40-29/h21-22,24-29,31-32,34-38H,2-20H2,1H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1

2.1.3 InChI Key

SZYSLWCAWVWFLT-UTGHZIEOSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

58RP7JU52K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Sucrose Monostearate

2.3.2 Depositor-Supplied Synonyms

1. Sucrose, 1-stearate

2. 136152-91-5

3. 58rp7ju52k

4. [(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl Octadecanoate

5. Unii-58rp7ju52k

6. 1-stearatesucrose

7. Sucrose Stearate Ester

8. Schembl16254

9. Dtxsid60159700

10. Alpha-d-glucopyranoside, 1-o-(1-oxooctadecyl)-beta-d-fructofuranosyl

11. Mfcd00152822

12. Sucrose Stearate - 70% Monostearate

13. Zinc100061980

14. Q27261613

15. 1-o-stearoyl-beta-d-fructofuranosyl Alpha-d-glucopyranoside

16. .alpha.-d-glucopyranoside, 1-o-(1-oxooctadecyl)-.beta.-d-fructofuranosyl

17. ((2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)tetrahydrofuran-2-yl)methyl Stearate

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₅₆O₁₂
Molecular Weight	608.8 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	23
Exact Mass	608.37717722 g/mol
Monoisotopic Mass	608.37717722 g/mol
Topological Polar Surface Area	196 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	726
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