CAS 898-84-0|1,4-Androstadien-11β-ol-3,17-dione|(1S,2R,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptad...

General Information

Structure

Molecular Formula

C₁₉H₂₄O₃

Molecular Mass

300.39206

Exact Mass

300.17254463

Charge

InChI

InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1

InChIKey

ZHOLUHXKCIXGSR-KCZNZURUSA-N

Canonic Smiles

O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C

Isomeric Smiles

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC1=CC(=O)C=C[C@]31C)O

Calculated Properties

JChem

Acid pKa

14.868895

H Acceptors

H Donor

LogD (pH = 5.5)

2.6180098

LogD (pH = 7.4)

2.6180096

Log P

2.6180098

Molar Refractivity

86.2933

Polarizability

33.090015

Polar Surface Area

54.37

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1,4-Androstadien-11β-ol-3,17-dione11β-Hydroxy-1,4-androstadiene-3,17-dione

IUPAC Traditional name

(1S,2R,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-5,14-dione

IUPAC name

(1S,2R,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-5,14-dione

Names and Identifiers

Registration numbers

CAS Number

898-84-0

PubChem SID

162226345

PubChem CID

9873539

Registration numbers

Properties

Safety Information

Risk Statements

45-46-36/37/38

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

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

Danger

regulated under CDSA - not available from Sigma-Aldrich Canada

H315-H319-H335-H350

P201-P261-P305+P351+P338-P308+P313

53-22-26-36/37/39-45

Toxic (T)

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available