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84605-03-8 | Estra-1,3,5(10)-triene-3,16,17-triol,2,4-dinitro-, (16a,17b)- (9CI)
CAS No: 84605-03-8 Catalog No: AG005116 MDL No:
Product Description
Catalog Number:
AG005116
Chemical Name:
Estra-1,3,5(10)-triene-3,16,17-triol,2,4-dinitro-, (16a,17b)- (9CI)
CAS Number:
84605-03-8
Molecular Formula:
C18H22N2O7
Molecular Weight:
378.3765
IUPAC Name:
(8R,9S,13S,14S,16R,17R)-13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
InChI:
InChI=1S/C18H22N2O7/c1-18-5-4-8-9(12(18)7-14(21)17(18)23)2-3-10-11(8)6-13(19(24)25)16(22)15(10)20(26)27/h6,8-9,12,14,17,21-23H,2-5,7H2,1H3/t8-,9+,12-,14+,17-,18-/m0/s1
InChI Key:
LBVHZIPPKRHSGT-LMBULWBFSA-N
SMILES:
[O-][N+](=O)c1cc2c(c(c1O)[N+](=O)[O-])CC[C@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C
Properties
Complexity:
634
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
378.143g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
378.381g/mol
Monoisotopic Mass:
378.143g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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