6-Ketoestriol 6-(o-carboxymethyl)oxime

CAS

37654-41-4

Catalog Number

ACM37654414

Category

Steroidal Compounds

Molecular Weight

375.42

Molecular Formula

C₂₀H₂₅NO₆

MSDS COA Spec Sheet

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Specification

Synonyms

Estriol-6-(O-carboxymethyl)oxime, CID9578266, 37654-41-4, Acetic acid, ((((16alpha,17beta)-3,16,17-trihydroxyestra-1,3,5(10)-trien-6-ylidene)amino)oxy)-

IUPAC Name

2-[(E)-[(13S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

InChI Key

HXNCOPXZMVYOSZ-JKGSLRBVSA-N

Boiling Point

593.965ºC at 760 mmHg

Flash Point

313.019ºC

Density

1.548g/cm³

Exact Mass

375.16800

H-Bond Acceptor

H-Bond Donor

Safety Description

22-24/25

WGK Germany

What is the molecular formula of 6-Ketoestriol 6-(o-carboxymethyl)oxime?

The molecular formula is C20H25NO6.

What are the synonyms of 6-Ketoestriol 6-(o-carboxymethyl)oxime?

The synonyms are 6-Oxoestriol (carboxymethyl)oxime and 2-[(Z)-[(8R,9S,13S,14S,16R,17R)-3,16,17-Trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid.

What is the molecular weight of 6-Ketoestriol 6-(o-carboxymethyl)oxime?

The molecular weight is 375.4 g/mol.

When was 6-Ketoestriol 6-(o-carboxymethyl)oxime created?

It was created on November 9, 2006.

When was 6-Ketoestriol 6-(o-carboxymethyl)oxime last modified?

It was last modified on November 25, 2023.

What is the IUPAC name of 6-Ketoestriol 6-(o-carboxymethyl)oxime?

The IUPAC name is 2-[(Z)-[(8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid.

What is the InChI of 6-Ketoestriol 6-(o-carboxymethyl)oxime?

The InChI is InChI=1S/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6,12-13,15,17,19,22-23,26H,4-5,7-9H2,1H3,(H,24,25)/b21-16-/t12-,13-,15+,17-,19+,20+/m1/s1.

What is the InChIKey of 6-Ketoestriol 6-(o-carboxymethyl)oxime?

The InChIKey is HXNCOPXZMVYOSZ-BNBSGXFVSA-N.

What is the canonical SMILES of 6-Ketoestriol 6-(o-carboxymethyl)oxime?

The canonical SMILES is CC12CCC3C(C1CC(C2O)O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O.

What is the isomeric SMILES of 6-Ketoestriol 6-(o-carboxymethyl)oxime?

The isomeric SMILES is C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)C/C(=N/OCC(=O)O)/C4=C3C=CC(=C4)O.