Pregn-4-ene-3,20-dione,11.beta.,16.alpha.,17,21-tetrahydroxy-16-methyl-

CAS

910-20-3

Catalog Number

ACM910203

Category

Other Products

MSDS COA Spec Sheet

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What is the molecular formula of the compound?

The molecular formula of the compound is C22H32O6.

What is the molecular weight of the compound?

The molecular weight of the compound is 392.5 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is (8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C22H32O6/c1-19-7-6-13(24)8-12(19)4-5-14-15-9-21(3,27)22(28,17(26)11-23)20(15,2)10-16(25)18(14)19/h8,14-16,18,23,25,27-28H,4-7,9-11H2,1-3H3/t14-,15-,16-,18+,19-,20-,21+,22-/m0/s1.

What is the InChIKey of the compound?

The InChIKey of the compound is LRZCDGSZWFUQMZ-JQJRACJJSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC(C4(C(=O)CO)O)(C)O)C)O.

What is the isomeric SMILES of the compound?

The isomeric SMILES of the compound is C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@]([C@@]4(C(=O)CO)O)(C)O)C)O.

What is the XLogP3 value of the compound?

The XLogP3 value of the compound is 1.4.

How many hydrogen bond donor atoms are there in the compound?

There are 4 hydrogen bond donor atoms in the compound.

How many hydrogen bond acceptor atoms are there in the compound?

There are 6 hydrogen bond acceptor atoms in the compound.