CAS 1852-44-4|6-({5,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carb...

General Information

Structure

Molecular Formula

C₂₄H₃₂NaO₉

Molecular Mass

487.49525

Exact Mass

487.19440189

Charge

InChI

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

InChIKey

OSYPVDZAIVGZEQ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1OC(OC2CC3C(C2O)(C)CCC2C3CCc3c2ccc(c3)O)C(C(C1O)O)O.[Na]

Isomeric Smiles

CC12CCC3c4ccc(cc4CCC3C1CC(C2O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O.[Na]

Calculated Properties

JChem

Acid pKa

3.4572768

H Acceptors

H Donor

LogD (pH = 5.5)

-0.81267804

LogD (pH = 7.4)

-2.1681907

Log P

1.2200366

Molar Refractivity

113.5469

Polarizability

45.549683

Polar Surface Area

156.91

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

Estriol 16α-(β-D-glucuronide) sodium salt3,16α,17β-Trihydroxy-1,3,5(10)-estratriene 16-glucuronide1,3,5(10)-Estratriene-3,16α,17β-triol 16-glucuronide

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

Registration numbers

Properties

Safety Information

GHS Hazard statements

H302-H312-H332-H351

GHS Signal Word

Warning

Safety Statements

22-36

Harmful (Xn)

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

-20°C

P280

20/21/22-40