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2625-60-7 | Pregna-4,11-diene-3,20-dione
CAS No: 2625-60-7 Catalog No: AG002SGZ MDL No:
Product Description
Catalog Number:
AG002SGZ
Chemical Name:
Pregna-4,11-diene-3,20-dione
CAS Number:
2625-60-7
Molecular Formula:
C21H28O2
Molecular Weight:
312.4458
IUPAC Name:
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,14,15,16,17-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/h9,11-12,16-19H,4-8,10H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChI Key:
XMUAORABVRJUDU-LEKSSAKUSA-N
SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C=C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
UNII:
YUL6GTR69Y
NSC Number:
22020
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
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:
3.5
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