17-Alpha-ethynyl-19-nortestosterone acetate oxime

CAS

20799-24-0

Catalog Number

ACM20799240

Category

Steroidal Compounds

Molecular Weight

355.47

Molecular Formula

C₂₂H₂₉NO₃

MSDS COA Spec Sheet

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Specification

Synonyms

17-(acetyloxy)-,3-oxime,(17-alpha)-19-norpregn-4-en-20-yn-3-on;17-(acetyloxy)-19-norpregn-4-en-20-yn-3-one3-oxime;17-alpha-ethynyl-17-beta-acetoxy-19-norandrost-4-en-3-oneoxime;19-nor-17-alpha-pregn-4-en-20-yn-3-one,17-hydroxy-,oxime,acetate;norethistero

IUPAC Name

[(3Z,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

Canonical SMILES

CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=NO)CCC34)C)C#C

InChI Key

SCTDPGXGNWEFNF-GJTBTGPWSA-N

Boiling Point

486.1ºC at 760mmHg

Flash Point

247.8ºC

Density

1.24g/cm³

Exact Mass

355.21500

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

The molecular formula is C22H29NO3.

What is the molecular weight of 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

The molecular weight is 355.5 g/mol.

What is the IUPAC name of 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

The IUPAC name is [(3E,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the InChI of 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

The InChI is InChI=1S/C22H29NO3/c1-4-22(26-14(2)24)12-10-20-19-7-5-15-13-16(23-25)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20,25H,5-12H2,2-3H3/b23-16+/t17-,18+,19+,20-,21-,22-/m0/s1.

What is the InChIKey of 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

The InChIKey is SCTDPGXGNWEFNF-LQRGBYOBSA-N.

What is the canonical SMILES of 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

The canonical SMILES is CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=NO)CCC34)C)C#C.

What is the isomeric SMILES of 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

The isomeric SMILES is CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/O)/CC[C@H]34)C)C#C.

What is the XLogP3 value of 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

The XLogP3 value is 3.8.

How many hydrogen bond donor counts are there in 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

There is 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts are there in 17-Alpha-ethynyl-19-nortestosterone acetate oxime?

There are 4 hydrogen bond acceptor counts.