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Chirogate Limaprost Alfadex

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Also known as: 88852-12-4, Op 1306 - alpha-cyclodextrin, 17s,20-dimethyl-trans-delta2-pge1 compd. with alpha-cyclodextrin, 2-heptenoic acd, 7-((1r,2r,3r)-3-hydroxy-2-((1e,3s,5s)-3-hydroxy-5-methyl-1-nonenyl)-5-oxocyclopentyl)-, (2e)-, compd. with alpha-cyclodextrin, Alpha-cyclodextrin, compd. with (2e,11alpha,13e,15s,17s)-11,15-dihydroxy-17,20-dimethyl-9-oxoprosta-2,13-dien-1-oic acid, Schembl3749588

Molecular Formula

C₅₇H₉₄O₃₅

Molecular Weight

1339.3 g/mol

InChI Key

AURWGUVCKQSRJX-UYCJUBBXSA-N

1 2D Structure

Limaprost 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;(Z)-6-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]hex-2-enoic acid

2.1.2 InChI

InChI=1S/C36H60O30.C21H34O5/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;1-3-4-8-15(2)13-16(22)11-12-18-17(19(23)14-20(18)24)9-6-5-7-10-21(25)26/h7-54H,1-6H2;7,10-12,15-18,20,22,24H,3-6,8-9,13-14H2,1-2H3,(H,25,26)/b;10-7-,12-11+/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+,18+,20+/m10/s1

2.1.3 InChI Key

AURWGUVCKQSRJX-UYCJUBBXSA-N

2.1.4 Canonical SMILES

CCCCC(C)CC(C=CC1C(CC(=O)C1CCCC=CC(=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

CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCC/C=C\C(=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 MeSH Synonyms

1. Limaprost-alfadex

2. Limaprost-alpha-cyclodextrin Complex

2.2.2 Depositor-Supplied Synonyms

1. 88852-12-4

2. Op 1306 - Alpha-cyclodextrin

3. 17s,20-dimethyl-trans-delta2-pge1 Compd. With Alpha-cyclodextrin

4. 2-heptenoic Acd, 7-((1r,2r,3r)-3-hydroxy-2-((1e,3s,5s)-3-hydroxy-5-methyl-1-nonenyl)-5-oxocyclopentyl)-, (2e)-, Compd. With Alpha-cyclodextrin

5. Alpha-cyclodextrin, Compd. With (2e,11alpha,13e,15s,17s)-11,15-dihydroxy-17,20-dimethyl-9-oxoprosta-2,13-dien-1-oic Acid

6. Schembl3749588

7. 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)detetracontane, Alpha-cyclodextrin Deriv.

8. Alpha-cyclodextrin, Compd. With (2e)-7-((1r,2r,3r)-3-hydroxy-2-((1e,3s,5s)-3-hydroxy-5-methyl-1-nonenyl)-5-oxocyclopentyl)-2-heptenoic Acid

9. Prosta-2,13-dien-1-oic Acid, 11,15-dihydroxy-17,20-dimethyl-9-oxo-, (2e,11alpha,13e,15s,17s)-, Compd With Alpha-cyclodextrin

2.3 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₅₇H₉₄O₃₅
Molecular Weight	1339.3 g/mol
Hydrogen Bond Donor Count	21
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	18
Exact Mass	1338.5575647 g/mol
Monoisotopic Mass	1338.5575647 g/mol
Topological Polar Surface Area	570 Å²
Heavy Atom Count	92
Formal Charge	0
Complexity	1740
Isotope Atom Count	0
Defined Atom Stereocenter Count	35
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2