CAS 7219-89-8|6-({5,13-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carb...

Molecular Formula

C₂₄H₃₂O₉

Molecular Mass

464.50548

Exact Mass

464.2046326

InChI

InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)

InChIKey

CZGFLAQOJPXVRV-UHFFFAOYSA-N

Canonic Smiles

OC1CC2C(C1OC1OC(C(=O)O)C(C(C1O)O)O)(C)CCC1C2CCc2c1ccc(c2)O

Isomeric Smiles

CC12CCC3c4ccc(cc4CCC3C1CC(C2OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O

JChem

Acid pKa

3.547042

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7263757

LogD (pH = 7.4)

-2.1412764

Log P

1.2200366

Molar Refractivity

113.5469

Polarizability

45.549683

Polar Surface Area

156.91

Rotatable Bonds

Lipinski's Rule of Five

false

Commercial Catalog

Academic Data

IUPAC name

6-({5,13-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Synonyms

Estriol 17β-(β-D-glucuronide)1,3,5(10)-Estratriene-3,16α,17β-trihydroxy 17-glucuronide3,16α,17β-Trihydroxy-1,3,5(10)-estratriene 17-glucuronide

IUPAC Traditional name

6-({5,13-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Number

7219-89-8

PubChem SID

24894623162225827

MDL Number

MFCD00056555

GHS Hazard statements

H302-H312-H332-H351

GHS Precautionary statements

P280

Safety Statements

22-36

European Hazard Symbols

Harmful (Xn)

Risk Statements

20/21/22-40

Personal Protective Equipment

Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

German water hazard class

GHS Pictograms