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86408-71-1 | disodium (4bR,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate
CAS No: 86408-71-1 Catalog No: AG004R6J MDL No:
Product Description
Catalog Number:
AG004R6J
Chemical Name:
disodium (4bR,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate
CAS Number:
86408-71-1
Molecular Formula:
C40H54Na2O10S2
Molecular Weight:
804.9603
IUPAC Name:
disodium;(4bR,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate
InChI:
InChI=1S/C20H28O5S.2Na/c1-12(2)15-10-13-7-8-16-14(19(21)25-4)6-5-9-20(16,3)17(13)11-18(15)26(22,23)24;;/h10-12,14,16H,5-9H2,1-4H3,(H,22,23,24);;/q;2*+1/p-1/t14-,16-,20-;;/m1../s1
InChI Key:
PNDTYRBGLSFENN-BHBOXIKLSA-M
SMILES:
COC(=O)[C@@H]1CCC[C@@]2([C@@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)[O-])C.COC(=O)[C@@H]1CCC[C@@]2([C@@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)[O-])C.[Na+].[Na+]
Properties
Complexity:
624
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
425.137g/mol
Formal Charge:
1
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
425.471g/mol
Monoisotopic Mass:
425.137g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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