50-02-2|Dexamethasone-Water Soluble|Dexamethasone – Cyclodextrin complex|(1S,2R,10...

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(1S,2R,10S,13R,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one; (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-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: ChemBase ID: 132724; Molecular Formular: C64H100O39; Molecular Mass: 1493.4554; Monoisotopic Mass: 1492.58417338
SMILES and InChIs

SMILES:
C[C@@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)CO)C)O)C.C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)O)O)O
Canonical SMILES:
OCC(=O)[C@H]1[C@H](C)CC2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C.OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
InChI:
InChI=1S/C42H70O35.C22H30O4/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;1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,2)20(15)17(25)10-22(16,3)19(12)18(26)11-23/h8-63H,1-7H2;6-7,9,12,15-17,19-20,23,25H,4-5,8,10-11H2,1-3H3/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-;12-,15+,16?,17+,19-,20-,21+,22+/m11/s1
InChIKey:
XEJNDGTUKUMQNG-ARJMFYCQSA-N
Cite this record CBID:132724 http://www.chembase.cn/molecule-132724.html

NAMES AND DATABASE IDS

IUPAC name

(1S,2R,10S,13R,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one; (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-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

IUPAC Traditional name

(1S,2R,10S,13R,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one; β-cyclodextrin

Synonyms

Dexamethasone-Water Soluble

Dexamethasone – Cyclodextrin complex

DATA SOURCES

CALCULATED PROPERTIES

Acid pKa	11.5122795	H Acceptors	35
H Donor	21	LogD (pH = 5.5)	-12.39585
LogD (pH = 7.4)	-12.395883	Log P	-12.395849
Molar Refractivity	226.8931 cm³	Polarizability	96.70118 Å³
Polar Surface Area	554.05 Å²	Rotatable Bonds	9
Lipinski's Rule of Five	false