(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol; (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-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-36,37,38,39,40,41,42,43,44,46,47,49-dodecol

• ChemBase ID: 134095
• Molecular Formular: C64H102O37
• Molecular Mass: 1463.47248
• Monoisotopic Mass: 1462.6099942
• SMILES: C[C@@H]1[C@H]([C@@H]2O[C@@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H](O2)[C@H](O1)CO)O)O)O)O)O)O)O)O)O)OCCCO)O)O)CO)O.C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
• Canonical SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C.OCCCO[C@H]1[C@@H]2O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O2)[C@H](O)[C@H]4O)CO)[C@H](C)[C@H]3O)CO)[C@H](O)[C@H]1O)CO)CO
• InChI: InChI=1S/C46H78O35.C18H24O2/c1-12-20(55)40-68-13(5-48)32(12)75-41-26(61)25(60)37(18(10-53)69-41)81-46-39(67-4-2-3-47)31(66)38(19(11-54)74-46)80-45-30(65)24(59)36(17(9-52)73-45)79-44-29(64)23(58)35(16(8-51)72-44)78-43-28(63)22(57)34(15(7-50)71-43)77-42-27(62)21(56)33(76-40)14(6-49)70-42;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12-66H,2-11H2,1H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t12-,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-,43-,44-,45-,46-;14-,15-,16+,17+,18+/m11/s1
• InChIKey: XMURHKLFGRLVRW-JKDYGSMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol; (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-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-36,37,38,39,40,41,42,43,44,46,47,49-dodecol
• IUPAC Traditional name: (1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-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-36,37,38,39,40,41,42,43,44,46,47,49-dodecol; estradiol
• Synonyms: Cyclodextrin-encapsulated 17β-estradiol; β-Estradiol-Water Soluble

Database IDs

• MDL Number: MFCD00133134
• PubChem SID: 162228372
• PubChem CID: 71308758

CALCULATED PROPERTIES

• Acid pKa: 11.612368
• H Acceptors: 35
• H Donor: 20
• LogD (pH = 5.5): -11.213247
• LogD (pH = 7.4): -11.213274
• Log P: -11.213247
• Molar Refractivity: 246.1213 cm^3
• Polarizability: 103.961075 Å^3
• Polar Surface Area: 543.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-63
• Safety Statements: 53-36/37-45
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H340-H350-H361-H400
• GHS Precautionary statements: P201-P273-P281-P308 + P313

Product Information

• Suitability: suitable for cell culture

DETAILS

Sigma Aldrich - E4389

Application
β-Estradiol is used to study cell differentiation and transformations (tumorigenicity). This product is not recommended for use in binding assays.
Other Notes
Contains 40-55 mg estradiol per gram of solid; balance 2-hydroxypropyl-β-cyclodextrin.
包装
Package size based on estradiol