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CHEMISTRY
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Chemistry

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Also known as: Kleptose hpb, Vts270, Vt-270, Adrabetadex [usan], 8w6q67r6nx, Chembl4297678

Molecular Formula

C₅₄H₉₄O₃₈

Molecular Weight

1351.3 g/mol

InChI Key

NJWCVQBHNBLNOZ-ZRMYETLXSA-N

FDA UNII

8W6Q67R6NX

Adrabetadex is under investigation in clinical trial NCT03887533 (Combined Intrathecal and Intravenous VTS-270 Therapy for Liver and Neurological Disease Associated With Niemann-Pick Disease, Type C1).

1 2D Structure

Adrabetadex

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R,5R,6S,8R,10R,11S,13S,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,47R,48S,49R)-5,20,30,35-tetrakis(hydroxymethyl)-49-(2-hydroxypropoxy)-10,15,25-tris(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,47,48-dodecol

2.1.2 InChI

InChI=1S/C54H94O38/c1-17(59)10-75-14-27-22-5-21(63)48(84-27)87-44-26(9-58)83-54(47(40(44)74)78-13-20(4)62)92-43-25(8-57)82-50(38(72)32(43)66)88-41-23(6-55)80-52(36(70)30(41)64)91-46-29(16-77-12-19(3)61)86-53(39(73)34(46)68)89-42-24(7-56)81-51(37(71)31(42)65)90-45-28(15-76-11-18(2)60)85-49(79-22)35(69)33(45)67/h17-74H,5-16H2,1-4H3/t17?,18?,19?,20?,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-/m1/s1

2.1.3 InChI Key

NJWCVQBHNBLNOZ-ZRMYETLXSA-N

2.1.4 Canonical SMILES

CC(COCC1C2CC(C(O1)OC3C(OC(C(C3O)OCC(C)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCC(C)O)CO)COCC(C)O)CO)CO)CO)O)O

2.1.5 Isomeric SMILES

CC(COC[C@@H]1[C@@H]2C[C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)OCC(C)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]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)COCC(C)O)CO)COCC(C)O)CO)CO)CO)O)O

2.2 Other Identifiers

2.2.1 UNII

8W6Q67R6NX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Kleptose Hpb

2. Vts270

3. Vt-270

4. Adrabetadex [usan]

5. 8w6q67r6nx

6. Chembl4297678

7. Db15146

8. 2-hydroxypropyl Beta-cyclodextrin (ds 4.2)

9. Hydroxypropyl Betadex (0.6 Hydroxypropyl Residues Per Glucose)

2.4 Create Date

2019-04-27

3 Chemical and Physical Properties

Molecular Formula	C₅₄H₉₄O₃₈
Molecular Weight	1351.3 g/mol
XLogP3	-12.9
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	38
Rotatable Bond Count	19
Exact Mass	1350.5423085 g/mol
Monoisotopic Mass	1350.5423085 g/mol
Topological Polar Surface Area	571 Å²
Heavy Atom Count	92
Formal Charge	0
Complexity	2150
Isotope Atom Count	0
Defined Atom Stereocenter Count	34
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1