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Home > Other Heterocycles > 114447-30-2
114447-30-2 | Spiro[1,3,2-dioxathiolane-4,17'-estrane] (9CI)
CAS No: 114447-30-2 Catalog No: AG000EEN MDL No:
Product Description
Catalog Number:
AG000EEN
Chemical Name:
Spiro[1,3,2-dioxathiolane-4,17'-estrane] (9CI)
CAS Number:
114447-30-2
Molecular Formula:
C19H30O2S
Molecular Weight:
322.5053
IUPAC Name:
(8'R,9'R,10'S,13'R,14'S)-13'-methylspiro[1,3,2-dioxathiolane-4,17'-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene]
InChI:
InChI=1S/C19H30O2S/c1-18-10-8-15-14-5-3-2-4-13(14)6-7-16(15)17(18)9-11-19(18)12-20-22-21-19/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18+,19?/m0/s1
InChI Key:
XHIJMXSCXPXUMV-VANCBZJNSA-N
SMILES:
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC12OSOC1)CCC1[C@@H]3CCCC1
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
322.197g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
322.507g/mol
Monoisotopic Mass:
322.197g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
43.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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