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Chemistry

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Also known as: 55648-20-9, G 511, Alprostadil cyclodextrin, Tandetoron, Pge1 alpha-cd, Prostaglandin e1 cyclodextrin

Molecular Formula

C₅₆H₉₄O₃₅

Molecular Weight

1327.3 g/mol

InChI Key

LYRPNNXUPAXZGU-OJQZDGIKSA-N

1 2D Structure

Alprostadil Alfadex

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

2.1.2 InChI

InChI=1S/C36H60O30.C20H34O5/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h7-54H,1-6H2;12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b;13-12+/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;15-,16+,17+,19+/m10/s1

2.1.3 InChI Key

LYRPNNXUPAXZGU-OJQZDGIKSA-N

2.1.4 Canonical SMILES

CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O.C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O

2.1.5 Isomeric SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O.C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55648-20-9

2. G 511

3. Alprostadil Cyclodextrin

4. Tandetoron

5. Pge1 Alpha-cd

6. Prostaglandin E1 Cyclodextrin

7. Tandetron (tn)

8. Prostaglandin E1-alpha-cyclodextrin Compd.

9. Alprostadil Alfadex (jp17)

10. Schembl1989076

11. Chebi:34532

12. D02705

13. Q27116135

14. Prost-13-en-1-oic Acid, 11,15-dihydroxy-9-oxo-, (11alpha,13e,15s)-, Compd. With Alpha-cyclodextrin (1:1)

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₅₆H₉₄O₃₅
Molecular Weight	1327.3 g/mol
Hydrogen Bond Donor Count	21
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	19
Exact Mass	1326.5575647 g/mol
Monoisotopic Mass	1326.5575647 g/mol
Topological Polar Surface Area	570 Å²
Heavy Atom Count	91
Formal Charge	0
Complexity	1680
Isotope Atom Count	0
Defined Atom Stereocenter Count	34
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2