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114967-84-9 | Thiosulfuric acid (H2S2O3), S-[2-oxo-2-[[(3β,5α,17β)-17-[[(sulfothio)acetyl]amino]androstan-3-yl]oxy]ethyl] ester, disodium salt (9CI)
CAS No: 114967-84-9 Catalog No: AG000FHV MDL No:
Product Description
Catalog Number:
AG000FHV
Chemical Name:
Thiosulfuric acid (H2S2O3), S-[2-oxo-2-[[(3β,5α,17β)-17-[[(sulfothio)acetyl]amino]androstan-3-yl]oxy]ethyl] ester, disodium salt (9CI)
CAS Number:
114967-84-9
Molecular Formula:
C23H35NNa2O9S4
Molecular Weight:
643.7648
IUPAC Name:
disodium;(3S,5S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-oxidosulfonothioyloxyacetyl)oxy-17-[(2-sulfonatosulfanylacetyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
InChI:
InChI=1S/C23H37NO9S4.2Na/c1-22-9-7-15(33-21(26)12-32-37(30,31)34)11-14(22)3-4-16-17-5-6-19(23(17,2)10-8-18(16)22)24-20(25)13-35-36(27,28)29;;/h14-19H,3-13H2,1-2H3,(H,24,25)(H,27,28,29)(H,30,31,34);;/q;2*+1/p-2/t14-,15-,16?,17-,18?,19-,22-,23-;;/m0../s1
InChI Key:
MOWPVTHVXZYTGC-YIMAWVIPSA-L
SMILES:
O=C(N[C@H]1CC[C@@H]2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)COS(=S)(=O)[O-])CSS(=O)(=O)[O-].[Na+].[Na+]
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
643.099g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
643.751g/mol
Monoisotopic Mass:
643.099g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
236A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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