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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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ACTIVE PHARMA INGREDIENTS

2 API Suppliers, 1 USDMF, 1 CEP/COS, $ API Reference Price

2 API Suppliers
1 USDMF
1 CEP/COS
$ API Reference Price

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3 EDQM , 1 USP

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3 EDQM
1 USP

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₄₂H₇₀O₃₅

Molecular Weight

1135.0 g/mol

InChI Key

WHGYBXFWUBPSRW-HFZRAKFHSA-N

1 2D Structure

Betadex

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

2.1.2 InChI

InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8?,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-,37-,38-,39-,40-,41-,42+/m1/s1

2.1.3 InChI Key

WHGYBXFWUBPSRW-HFZRAKFHSA-N

2.1.4 Canonical SMILES

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(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O

2.1.5 Isomeric SMILES

C(C1[C@@H]2[C@@H](C([C@@H](O1)O[C@H]3[C@@H](C([C@@H](O[C@H]4[C@@H](C([C@@H](O[C@H]5[C@@H](C([C@@H](O[C@H]6[C@@H](C([C@@H](O[C@H]7[C@@H](C([C@@H](O[C@H]8[C@@H](C([C@@H](O2)OC8CO)O)O)OC7CO)O)O)OC6CO)O)O)OC5CO)O)O)OC4CO)O)O)OC3CO)O)O)O)O)O

2.2 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₇₀O₃₅
Molecular Weight	1135.0 g/mol
XLogP3	-15
Hydrogen Bond Donor Count	21
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	7
Exact Mass	1134.3697639 g/mol
Monoisotopic Mass	1134.3697639 g/mol
Topological Polar Surface Area	554 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	1480
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
Undefined Atom Stereocenter Count	14
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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API Reference Price

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