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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

Betadex
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 Weight 1135.0 g/mol
Molecular Formula C42H70O35
XLogP3-15
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count35
Rotatable Bond Count7
Exact Mass1134.3697639 g/mol
Monoisotopic Mass1134.3697639 g/mol
Topological Polar Surface Area554 Ų
Heavy Atom Count77
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count14
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

API Reference Price

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25-Jan-2021
31-Aug-2024
KGS
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Average Price (USD/KGS)

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Quantity (KGS) & Unit rate (USD/KGS) over time

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(USD/KGS)
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