CAS 58534-72-8|4-{[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}-4-oxobutanoic acid|...

Molecular Formula

C₂₂H₂₆O₅

Molecular Mass

370.43884

Exact Mass

370.17802393

InChI

InChI=1S/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,22+/m1/s1

InChIKey

VSHNBNRUBKFQCR-QLDGJZPUSA-N

Canonic Smiles

OC(=O)CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C

Isomeric Smiles

C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC(=O)CCC(=O)O

JChem

Acid pKa

3.8528337

H Acceptors

H Donor

LogD (pH = 5.5)

2.393532

LogD (pH = 7.4)

0.80739814

Log P

4.0447183

Molar Refractivity

99.1272

Polarizability

38.802868

Polar Surface Area

80.67

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

Commercial Catalog

IUPAC Traditional name

4-{[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}-4-oxobutanoic acid

Synonyms

1,3,5(10)-Estratrien-17-one 3-hemisuccinateEstrone 3-hemisuccinate

IUPAC name

4-{[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxy}-4-oxobutanoic acid

MDL Number

CAS Number

PubChem CID

PubChem SID

GHS Pictograms

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

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Precautionary statements

P280

Storage Temperature

2-8°C

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

Safety Statements

22-36

German water hazard class

GHS Signal Word

Warning

GHS Hazard statements

H302-H312-H332-H351

European Hazard Symbols

Harmful (Xn)

Risk Statements

20/21/22-40

No Data Available