15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol; 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^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol

• ChemBase ID: 106130
• Molecular Formular: C64H102O37
• Molecular Mass: 1463.47248
• Monoisotopic Mass: 1462.6099942
• SMILES: CC1C(O)C2OC(CO)C1OC1OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O2)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3OCCCO)C(O)C1O.CC12CCC3C(CCc4c3ccc(O)c4)C1CCC2O
• Canonical SMILES: Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C.OCCCOC1C2OC(C(C1O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)OC1OC(C(OC3OC(C(OC4OC(C(O2)C(O)C4O)CO)C(C)C3O)CO)C(O)C1O)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
• InChIKey: XMURHKLFGRLVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol; 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^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol
• IUPAC Traditional name: 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^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol; estradiol
• Synonyms: 17β-estradiol, cyclodextrin-encapsulated; B-ESTRADIOL, WATER SOLUBLE

Database IDs

• PubChem SID: 162105912
• PubChem CID: 44134704

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

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02199338

Water Soluble
Approximately 45 mg estradiol per gram including a balance consisting of 2-hydroxypropyl- β-cyclodextrin. Sometimes used in cell culture applications. This has been confirmed as a carcinogen.