CAS 15087-02-2|3,4,5-trihydroxy-6-({5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl}oxy)oxane-2-carboxyl...

General Information

Structure

Molecular Formula

C₂₄H₃₂NaO₈

Molecular Mass

471.49585

Exact Mass

471.19948727

Charge

InChI

InChI=1S/C24H32O8.Na/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30;/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30);

InChIKey

YVEYPUJVNXGVJO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1OC(OC2CCC3C2(C)CCC2C3CCc3c2ccc(c3)O)C(C(C1O)O)O.[Na]

Isomeric Smiles

CC12CCC3c4ccc(cc4CCC3C1CCC2OC1C(C(C(C(O1)C(=O)O)O)O)O)O.[Na]

Calculated Properties

JChem

Acid pKa

3.6274602

H Acceptors

H Donor

LogD (pH = 5.5)

0.42607334

LogD (pH = 7.4)

-1.0388355

Log P

2.2949402

Molar Refractivity

112.1854

Polarizability

44.87979

Polar Surface Area

136.68

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

3,17β-Dihydroxy-1,3,5(10)-estratriene 17-glucuronideβ-Estradiol 17-(β-D-glucuronide) sodium salt1,3,5(10)-Estratriene-3,17β-diol 17-glucuronide

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID

Registration numbers

Properties

Safety Information

GHS Hazard statements

H302-H312-H332-H351

German water hazard class

GHS Signal Word

Warning

Harmful (Xn)

20/21/22-40

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

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

P280

22-36

-20°C

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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