17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate

CAS

7753-60-8

Catalog Number

ACM7753608

Category

Steroidal Compounds

Molecular Weight

386.48

Molecular Formula

C₂₃H₃₀O₅

MSDS COA Spec Sheet

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Specification

Synonyms

2-((10S,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate; 21-Acetoxy-17-hydroxy-pregna-4,9(11)-dien-3,20-dion; Retaane; 21-acetoxy-17-hydroxy-pregna-4,9(11)-diene-3,20-dione; AL-3789; 2-((8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate; Anecortave; Anecortave acetate; Retaane suspension;

IUPAC Name

[2-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14...

Boiling Point

551.8ºC at 760 mmHg

Flash Point

188.4ºC

Density

1.23g/cm³

Exact Mass

386.20900

What is the molecular formula of 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate?

The molecular formula is C23H29O6.

What is the molecular weight of 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate?

The molecular weight is 401.5 g/mol.

What is the IUPAC Name of 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate?

The IUPAC name is 3-hydroxy-4-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoate.

What is the InChI of 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate?

The InChI is InChI=1S/C23H30O6/c1-21-8-5-14(24)11-13(21)3-4-15-16(21)6-9-22(2)17(15)7-10-23(22,29)20(28)18(25)12-19(26)27/h6,11,15,17-18,25,29H,3-5,7-10,12H2,1-2H3,(H,26,27)/p-1/t15-,17+,18?,21+,22+,23+/m1/s1.

What is the InChIKey of 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate?

The InChIKey is NZOIDFBMXFYVAT-QPFSBXANSA-M.

What is the canonical SMILES of 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate?

The canonical SMILES is CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4(C(=O)C(CC(=O)[O-])O)O)C.

What is the isomeric SMILES of 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate?

The isomeric SMILES is C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@@]4(C(=O)C(CC(=O)[O-])O)O)C.

What is the XLogP3-AA value of 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate?

The XLogP3-AA value is 2.2.

How many hydrogen bond donor counts does 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate have?

It has 2 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 17-Alpha,21-dihydroxypregna-4,9(11)-diene-3,20-dione21-acetate have?

It has 6 hydrogen bond acceptor counts.