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113680-55-0 | Estra-1,3,5(10)-triene, 3,17-bis(methoxymethoxy)-, (17β)-
CAS No: 113680-55-0 Catalog No: AG0009A2 MDL No:
Product Description
Catalog Number:
AG0009A2
Chemical Name:
Estra-1,3,5(10)-triene, 3,17-bis(methoxymethoxy)-, (17β)-
CAS Number:
113680-55-0
Molecular Formula:
C22H32O4
Molecular Weight:
360.4871
IUPAC Name:
(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
InChI:
InChI=1S/C22H32O4/c1-22-11-10-18-17-7-5-16(25-13-23-2)12-15(17)4-6-19(18)20(22)8-9-21(22)26-14-24-3/h5,7,12,18-21H,4,6,8-11,13-14H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1
InChI Key:
ORTXDSRJUDCFHC-AANPDWTMSA-N
SMILES:
COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OCOC)C
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
360.23g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.494g/mol
Monoisotopic Mass:
360.23g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
36.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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