CAS 517-09-9|Equilenin|equilenin|(11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-14-one|NSC 9901|3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one|d-Equilen...

Molecular Formula

C₁₈H₁₈O₂

Molecular Mass

266.33432

Exact Mass

266.13067982

InChI

InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1

InChIKey

PDRGHUMCVRDZLQ-WMZOPIPTSA-N

Canonic Smiles

Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CCC2=O)C

Isomeric Smiles

c1(cc2c(cc1)c1c(cc2)[C@H]2[C@](CC1)(C(=O)CC2)C)O

JChem

Acid pKa

9.778881

H Acceptors

H Donor

LogD (pH = 5.5)

4.2990336

LogD (pH = 7.4)

4.2972555

Log P

4.299056

Molar Refractivity

79.0356

Polarizability

31.821459

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

4.32

LOG S

-4.71

Solubility (Water)

5.20e-03 g/l

Commercial Catalog

Synonyms

Equilenin3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-oneNSC 9901d-EquileninEquilenine3-Hydroxyestra-1,3,5,7,9-pentaen-17-one(+)-EquileninE 400马萘雌甾酮溶液3-羟基-1,3,5(10),6,8-雌甾五烯-17-酮3-Hydroxy-1,3,5(10),6,8-estrapentaen-17-oneEquilenin solution

IUPAC name

(11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-14-one (11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2,4,6,8-pentaen-14-one

IUPAC Traditional name

equilenin

MDL Number

MFCD00003619

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

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

European Hazard Symbols

Flammable (F)

Harmful (Xn)

GHS Precautionary statements

P210-P280-P305+P351+P338

Packing Group

GHS Hazard statements

H225-H302-H312-H319-H332

Storage Temperature

2-8°C

UN Number

1648

Risk Statements

11-20/21/22-36

MSDS Link

Download link

RID/ADR

UN 1648 3/PG 2

Safety Statements

16-36/37

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

GHS Signal Word

Danger

Hazard Class

German water hazard class

Physical Property

Flash Point

2 °C

35.6 °F

Product Information

Concentration

100 ng/μL in acetonitrile

Grade

VETRANAL™, analytical standard

Empirical Formula (Hill Notation)

C18H18O2

Certificate of Analysis

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No Data Available

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DrugBank

DB03515

Drug Groups

experimental

Description

An estrogenic steroid produced by HORSES. It has a total of five double bonds in the A- and B-ring. High concentration of equilenin is found in the URINE of pregnant mares. [PubChem]

TRC

E592400

Estrogenic steroidal hormone isolated from urine of pregnant mares. Occurs naturally in the d-form. Not found in human urine. Component of conjugated estrogenic hormones. Estrogen.

Sigma Aldrich

33693

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

From Data Sources

• Stein, et al.: Tetrahedron, 26, 1917 (1964)

• Corbellini et al.: Farmaco Ed. Sci., 19, 913 (1964)

Commercial Catalog

Synonyms

IUPAC name

IUPAC Traditional name

equilenin

MDL Number

MFCD00003619

DrugBank

DB03515

Drug Groups

experimental

Description

An estrogenic steroid produced by HORSES. It has a total of five double bonds in the A- and B-ring. High concentration of equilenin is found in the URINE of pregnant mares. [PubChem]

TRC

E592400

Estrogenic steroidal hormone isolated from urine of pregnant mares. Occurs naturally in the d-form. Not found in human urine. Component of conjugated estrogenic hormones. Estrogen.

Sigma Aldrich

33693

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

From Data Sources

• Stein, et al.: Tetrahedron, 26, 1917 (1964)

• Corbellini et al.: Farmaco Ed. Sci., 19, 913 (1964)

Safety Information

Physical Property

Flash Point

2 °C

35.6 °F

Product Information

Concentration

100 ng/μL in acetonitrile

Grade

VETRANAL™, analytical standard

Empirical Formula (Hill Notation)

C18H18O2

Certificate of Analysis

Download link

Molecule

ID:3187