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21003-11-2 | Estra-1,3,5(10)-trien-17-one, 4-[bis(2-hydroxyethyl)amino]-3-methoxy- (8CI)
CAS No: 21003-11-2 Catalog No: AG002KJ6 MDL No:
Product Description
Catalog Number:
AG002KJ6
Chemical Name:
Estra-1,3,5(10)-trien-17-one, 4-[bis(2-hydroxyethyl)amino]-3-methoxy- (8CI)
CAS Number:
21003-11-2
Molecular Formula:
C23H33NO4
Molecular Weight:
387.5124
IUPAC Name:
(8R,9S,13S,14S)-4-[bis(2-hydroxyethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
InChI:
InChI=1S/C23H33NO4/c1-23-10-9-16-15-5-7-20(28-2)22(24(11-13-25)12-14-26)18(15)4-3-17(16)19(23)6-8-21(23)27/h5,7,16-17,19,25-26H,3-4,6,8-14H2,1-2H3/t16-,17-,19+,23+/m1/s1
InChI Key:
XXRXISZRSUUGHE-PSHPWPFNSA-N
SMILES:
OCCN(c1c(OC)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)CCO
NSC Number:
91812
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
387.241g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
387.52g/mol
Monoisotopic Mass:
387.241g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
70A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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