CAS 205440-11-5|Flexuosol A|5-[(5R,6R,10S,11S)-10-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,11-bis(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethenyl]-4,12-di...

General Information

Structure

Molecular Formula

C₅₆H₄₂O₁₁

Molecular Mass

890.92608

Exact Mass

890.27271216

Charge

InChI

InChI=1S/C56H42O11/c57-35-13-4-29(5-14-35)6-21-44-51-46(66-55(31-9-17-37(59)18-10-31)49(51)34-24-41(63)27-42(64)25-34)28-47-52(44)53(56(67-47)32-11-19-38(60)20-12-32)43-2-1-3-45-50(43)48(33-22-39(61)26-40(62)23-33)54(65-45)30-7-15-36(58)16-8-30/h1-28,48-49,53-64H/t48-,49-,53+,54+,55+,56-/m1/s1

InChIKey

AZTITUGYPXKUCV-UTJWROFESA-N

Canonic Smiles

Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cccc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(/C=C/c1ccc(cc1)O)c1c(c2)O[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O

Isomeric Smiles

Oc1cc([C@H]2[C@H](c3ccc(O)cc3)Oc3cc4c([C@H](c5cccc6c5[C@@H](c5cc(O)cc(O)c5)[C@H](c5ccc(O)cc5)O6)[C@@H](c5ccc(O)cc5)O4)c(/C=C/c4ccc(O)cc4)c23)cc(O)c1

Calculated Properties

JChem

Acid pKa

8.5823345

H Acceptors

H Donor

LogD (pH = 5.5)

11.3799095

LogD (pH = 7.4)

11.352062

Log P

11.380267

Molar Refractivity

253.2266

Polarizability

96.5315

Polar Surface Area

189.53

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Flexuosol A

IUPAC Traditional name

5-[(5R,6R,10S,11S)-10-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,11-bis(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1(9),2,7-trien-6-yl]benzene-1,3-diol

IUPAC name

Names and Identifiers

Registration numbers

Wikipedia Title

CAS Number

PubChem SID

PubChem CID

Registration numbers