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15991-93-2 | Pregnan-20-one, 3,12-bis(acetyloxy)-, (3α,5β,12α)-
CAS No: 15991-93-2 Catalog No: AG001RI6 MDL No:
Product Description
Catalog Number:
AG001RI6
Chemical Name:
Pregnan-20-one, 3,12-bis(acetyloxy)-, (3α,5β,12α)-
CAS Number:
15991-93-2
Molecular Formula:
C25H38O5
Molecular Weight:
418.5662
IUPAC Name:
[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
InChI Key:
VYZPGMGWYUEREY-LCLDLZHKSA-N
SMILES:
CC(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)C(=O)C)CC[C@H]1[C@]2(C)CC[C@H](C1)OC(=O)C
UNII:
F6QL0SF7W6
Properties
Complexity:
731
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
418.272g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
418.574g/mol
Monoisotopic Mass:
418.272g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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