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22966-82-1 | Estra-1,3,5(10)-trien-17-one, 3-[[4,6-bis(1-aziridinyl)-1,3,5-triazin-2-yl]oxy]-
CAS No: 22966-82-1 Catalog No: AG002LQW MDL No:
Product Description
Catalog Number:
AG002LQW
Chemical Name:
Estra-1,3,5(10)-trien-17-one, 3-[[4,6-bis(1-aziridinyl)-1,3,5-triazin-2-yl]oxy]-
CAS Number:
22966-82-1
Molecular Formula:
C25H29N5O2
Molecular Weight:
431.5301
IUPAC Name:
(8R,9S,13S,14S)-3-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
InChI:
InChI=1S/C25H29N5O2/c1-25-9-8-18-17-5-3-16(14-15(17)2-4-19(18)20(25)6-7-21(25)31)32-24-27-22(29-10-11-29)26-23(28-24)30-12-13-30/h3,5,14,18-20H,2,4,6-13H2,1H3/t18-,19-,20+,25+/m1/s1
InChI Key:
JCBUOSRYPMXDEE-PUFAWVJESA-N
SMILES:
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)Oc1nc(nc(n1)N1CC1)N1CC1
NSC Number:
106909
Properties
Complexity:
737
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
431.232g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
431.54g/mol
Monoisotopic Mass:
431.232g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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