17a-Ethynylestriol

CAS

4717-40-2

Catalog Number

ACM4717402

Category

Steroidal Compounds

Molecular Weight

312.4

Molecular Formula

C₂₀H₂₄O₃

MSDS COA Spec Sheet

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Specification

Synonyms

(16α,17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,16,17-triol; 19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,16α,17-triol; 17α-Ethynylestriol;

IUPAC Name

(8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

Canonical SMILES

CC12CCC3C(C1CC(C2(C#C)O)O)CCC4=C3C=CC(=C4)O

InChI Key

VSODIPLKPBLGCC-NADOGSGZSA-N

Boiling Point

479.15ºC at 760 mmHg

Flash Point

221.633ºC

Density

1.289g/cm³

Exact Mass

312.17300

What is the molecular formula of 17a-Ethynylestriol?

The molecular formula of 17a-Ethynylestriol is C20H24O3.

What is the molecular weight of 17a-Ethynylestriol?

The molecular weight of 17a-Ethynylestriol is 312.4 g/mol.

What is the IUPAC name of 17a-Ethynylestriol?

The IUPAC name of 17a-Ethynylestriol is (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol.

What is the InChI of 17a-Ethynylestriol?

The InChI of 17a-Ethynylestriol is InChI=1S/C20H24O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18-,19+,20+/m1/s1.

What is the InChIKey of 17a-Ethynylestriol?

The InChIKey of 17a-Ethynylestriol is VSODIPLKPBLGCC-NADOGSGZSA-N.

What is the canonical SMILES of 17a-Ethynylestriol?

The canonical SMILES of 17a-Ethynylestriol is CC12CCC3C(C1CC(C2(C#C)O)O)CCC4=C3C=CC(=C4)O.

What is the isomeric SMILES of 17a-Ethynylestriol?

The isomeric SMILES of 17a-Ethynylestriol is C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)O.

What is the CAS number of 17a-Ethynylestriol?

The CAS number of 17a-Ethynylestriol is 4717-40-2.

What is the UNII of 17a-Ethynylestriol?

The UNII of 17a-Ethynylestriol is PVH6K749AL.

Is 17a-Ethynylestriol a canonicalized compound?

Yes, 17a-Ethynylestriol is a canonicalized compound.