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6967-25-5 | 17-propylestra-1,3,5(10)-triene-3,17-diyl diacetate
CAS No: 6967-25-5 Catalog No: AG005JFH MDL No:
Product Description
Catalog Number:
AG005JFH
Chemical Name:
17-propylestra-1,3,5(10)-triene-3,17-diyl diacetate
CAS Number:
6967-25-5
Molecular Formula:
C25H34O4
Molecular Weight:
398.5351
IUPAC Name:
(17-acetyloxy-13-methyl-17-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate
InChI:
InChI=1S/C25H34O4/c1-5-12-25(29-17(3)27)14-11-23-22-8-6-18-15-19(28-16(2)26)7-9-20(18)21(22)10-13-24(23,25)4/h7,9,15,21-23H,5-6,8,10-14H2,1-4H3
InChI Key:
LQDKHUPZQHCHDD-UHFFFAOYSA-N
SMILES:
CCCC1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)C)OC(=O)C
NSC Number:
68282
Properties
Complexity:
645
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.246g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.543g/mol
Monoisotopic Mass:
398.246g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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