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Home Other Building Blocks Pregna-4,16-diene-3,20-dione

Pregna-4,16-diene-3,20-dione

CAS No.:
1096-38-4
Catalog Number:
AG00387W
Molecular Formula:
C21H28O2
Molecular Weight:
312.4458
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Product Description
Catalog Number:
AG00387W
Chemical Name:
Pregna-4,16-diene-3,20-dione
CAS Number:
1096-38-4
Molecular Formula:
C21H28O2
Molecular Weight:
312.4458
MDL Number:
MFCD00003651
IUPAC Name:
(8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
InChI Key:
VRRHHTISESGZFN-RKFFNLMFSA-N
SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C
EC Number:
214-142-8
UNII:
JU0YQ9DZ2O
Properties
Complexity:
640  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
312.209g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
312.453g/mol
Monoisotopic Mass:
312.209g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9  
Literature
Title Journal
Guggulsterones induce apoptosis and differentiation in acute myeloid leukemia: identification of isomer-specific antileukemic activities of the pregnadienedione structure. Molecular cancer therapeutics 20051201
Bioconversion of 3 beta-acetoxypregna-5,16-diene-20-one to androsta-1,4-diene-3,17-dione by mixed bacterial culture. Letters in applied microbiology 20020101
Properties