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1249-66-7 | Pregn-5-en-20-one, 3-(acetyloxy)-17-hydroxy-16-methyl-, (3β,16α)-
CAS No: 1249-66-7 Catalog No: AG000MVC MDL No:
Product Description
Catalog Number:
AG000MVC
Chemical Name:
Pregn-5-en-20-one, 3-(acetyloxy)-17-hydroxy-16-methyl-, (3β,16α)-
CAS Number:
1249-66-7
Molecular Formula:
C24H36O4
Molecular Weight:
388.5402
IUPAC Name:
[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C24H36O4/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3/t14?,18?,19-,20+,21+,22+,23+,24+/m1/s1
InChI Key:
PBWPIBBLWBUSGM-WNARXDGSSA-N
SMILES:
CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@]2(O)C(=O)C)C)C)C1)C
Properties
Complexity:
726
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
388.261g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.548g/mol
Monoisotopic Mass:
388.261g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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