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79873-05-5 | Spiro[estrane-3,2'-thiazolidine](9CI)
CAS No: 79873-05-5 Catalog No: AG004ZEI MDL No:
Product Description
Catalog Number:
AG004ZEI
Chemical Name:
Spiro[estrane-3,2'-thiazolidine](9CI)
CAS Number:
79873-05-5
Molecular Formula:
C20H33NS
Molecular Weight:
319.5477
IUPAC Name:
(8'R,9'R,10'S,13'S,14'S)-13'-methylspiro[1,3-thiazolidine-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]
InChI:
InChI=1S/C20H33NS/c1-19-8-2-3-18(19)17-5-4-14-13-20(21-11-12-22-20)10-7-15(14)16(17)6-9-19/h14-18,21H,2-13H2,1H3/t14?,15-,16+,17+,18-,19-,20?/m0/s1
InChI Key:
VDQACKORUKSJIE-LHVXVHHKSA-N
SMILES:
C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@H]1CCC3(CC1CC2)NCCS3
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
319.233g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
319.551g/mol
Monoisotopic Mass:
319.233g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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