CAS 222846-33-5|Smitilbin|2-(3,5-dihydroxyphenyl)-3-[(5-{[(2S,4R,5R,6S)-6-{[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-d...

General Information

Structure

Molecular Formula

C₄₂H₄₂O₂₂

Molecular Mass

898.76968

Exact Mass

898.21677298

Charge

InChI

InChI=1S/C42H42O22/c1-13-36(33(55)35(57)41(59-13)63-39-30(52)27-22(49)8-20(47)10-24(27)60-37(39)14-2-16(43)6-17(44)3-14)58-12-26-29(51)32(54)34(56)42(62-26)64-40-31(53)28-23(50)9-21(48)11-25(28)61-38(40)15-4-18(45)7-19(46)5-15/h2-11,13,26,29,32-51,54-57H,12H2,1H3/t13?,26-,29?,32+,33?,34+,35?,36?,37?,38?,39?,40?,41?,42-/m0/s1

InChIKey

YQNGUELNPKCVHT-XMPUZTMESA-N

Canonic Smiles

Oc1cc(O)c2c(c1)OC(C(C2=O)OC1OC(C)C(C(C1O)O)OC[C@@H]1O[C@@H](OC2C(Oc3c(C2=O)c(O)cc(c3)O)c2cc(O)cc(c2)O)[C@@H]([C@@H](C1O)O)O)c1cc(O)cc(c1)O

Isomeric Smiles

CC1C(C(C(C(O1)OC1C(Oc2cc(cc(c2C1=O)O)O)c1cc(cc(c1)O)O)O)O)OC[C@H]1C([C@H]([C@H]([C@@H](O1)OC1C(Oc2cc(cc(c2C1=O)O)O)c1cc(cc(c1)O)O)O)O)O

Calculated Properties

JChem

Acid pKa

7.489975

H Acceptors

H Donor

LogD (pH = 5.5)

2.2953088

LogD (pH = 7.4)

2.0009112

Log P

2.2997108

Molar Refractivity

208.9906

Polarizability

82.761566

Polar Surface Area

361.74

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

SmitilbinIsoastilbin B

IUPAC name

2-(3,5-dihydroxyphenyl)-3-[(5-{[(2S,4R,5R,6S)-6-{[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

IUPAC Traditional name

smitilbin

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

Wikipedia Title

PubChem SID