(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: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,13R,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]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[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]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[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one; β-cyclodextrin
• Synonyms: Dexamethasone-Water Soluble; Dexamethasone – Cyclodextrin complex

Database IDs

• CAS Number: 50-02-2
• EC Number: 200-003-9
• PubChem SID: 162227001
• PubChem CID: 71308592

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 cm^3
• Polarizability: 96.70118 Å^3
• Polar Surface Area: 554.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble25 mg/mL, clear to slightly hazy

Safety Information

• RTECS: TU3980000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 36/37/38-42/43
• Safety Statements: 22-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311

Product Information

• Suitability: suitable for cell culture

DETAILS

Sigma Aldrich - D2915

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
An anti-inflammatory glucocorticoid with a range of effects on cell survival, cell signaling and gene expression. Use to study apoptosis, cell signaling pathways and gene expression.
Other Notes
Contains approx. 65 mg dexamethasone per gram; balance 2-hydroxypropyl-β-cyclodextrin.
包装
Package size based on dexamethasone