5-Alpha-pregnan-3-beta,17,20-alpha-triol

CAS

520-86-5

Catalog Number

ACM520865

Category

Steroidal Compounds

Molecular Weight

336.51

Molecular Formula

C₂₁H₃₆O₃

MSDS COA Spec Sheet

If you have any other questions or need other size, please get a quote.

Specification

Synonyms

REICHSTEIN'S SUBSTANCE ''J'';REICHSTEIN'S SUBSTANCE 'J';REICHSTEIN'S SUBSTANCE O;ALLOPREGNAN-3BETA,17ALPHA,20BETA-TRIOL;5ALPHA-PREGNAN-3BETA,17ALPHA,20BETA-TRIOL;5-ALPHA-PREGNAN-3-BETA, 17,20-ALPHA-TRIOL;5-ALPHA-PREGNAN-3-BETA, 17,20-BETA-TRIOL;5-ALPHA-P

IUPAC Name

3-Chloro-7-methylbenzo[d]isoxazole

Boiling Point

469.9ºC at 760mmHg

Flash Point

208.2ºC

Density

1.123g/cm³

Exact Mass

336.26600

What is the molecular formula of 5-Alpha-pregnan-3-beta,17,20-alpha-triol?

The molecular formula is C21H36O3.

What is the molecular weight of 5-Alpha-pregnan-3-beta,17,20-alpha-triol?

The molecular weight is 336.5 g/mol.

What is the IUPAC name of 5-Alpha-pregnan-3-beta,17,20-alpha-triol?

The IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the InChI of 5-Alpha-pregnan-3-beta,17,20-alpha-triol?

The InChI is InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-/m0/s1.

What is the InChIKey of 5-Alpha-pregnan-3-beta,17,20-alpha-triol?

The InChIKey is SCPADBBISMMJAW-LEKZYSGJSA-N.

What is the canonical SMILES of 5-Alpha-pregnan-3-beta,17,20-alpha-triol?

The canonical SMILES is CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O.

How many hydrogen bond donor count does 5-Alpha-pregnan-3-beta,17,20-alpha-triol have?

It has 3 hydrogen bond donor count.

How many hydrogen bond acceptor count does 5-Alpha-pregnan-3-beta,17,20-alpha-triol have?

It has 3 hydrogen bond acceptor count.

How many rotatable bond count does 5-Alpha-pregnan-3-beta,17,20-alpha-triol have?

It has 1 rotatable bond count.

What is the topological polar surface area of 5-Alpha-pregnan-3-beta,17,20-alpha-triol?

The topological polar surface area is 60.7Å².