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23460-76-6 | Pregna-4,9(11),16-triene-3,20-dione, 21-(acetyloxy)-
CAS No: 23460-76-6 Catalog No: AG002NC4 MDL No:
Product Description
Catalog Number:
AG002NC4
Chemical Name:
Pregna-4,9(11),16-triene-3,20-dione, 21-(acetyloxy)-
CAS Number:
23460-76-6
Molecular Formula:
C23H28O4
Molecular Weight:
368.4660
IUPAC Name:
[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
InChI:
InChI=1S/C23H28O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,9,12,17-18H,4-6,8,10-11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1
InChI Key:
ZBULDJKFUGQBQC-PTRHGPIFSA-N
SMILES:
CC(=O)OCC(=O)C1=CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C
EC Number:
245-674-9
Properties
Complexity:
814
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
368.199g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
368.473g/mol
Monoisotopic Mass:
368.199g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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