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138949-80-1 | Pregn-4-en-3-one, 17-hydroxy-20-(sulfooxy)-, (20R)-
CAS No: 138949-80-1 Catalog No: AG0019WR MDL No:
Product Description
Catalog Number:
AG0019WR
Chemical Name:
Pregn-4-en-3-one, 17-hydroxy-20-(sulfooxy)-, (20R)-
CAS Number:
138949-80-1
Molecular Formula:
C21H32O6S
Molecular Weight:
412.5402
IUPAC Name:
[(1R)-1-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] hydrogen sulfate
InChI:
InChI=1S/C21H32O6S/c1-13(27-28(24,25)26)21(23)11-8-18-16-5-4-14-12-15(22)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,23H,4-11H2,1-3H3,(H,24,25,26)/t13-,16?,17?,18?,19+,20+,21+/m1/s1
InChI Key:
ICFRLXUMZOYPOT-ZODIUPBPSA-N
SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)[C@H](OS(=O)(=O)O)C)C)C
Properties
Complexity:
813
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
412.192g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
412.541g/mol
Monoisotopic Mass:
412.192g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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