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132958-69-1 | 2H-10,4a-(Epithioethano)phenanthrenium, 1,3,4,9,10,10a-hexahydro-6-hydroxy-11-(2-propenyl)-, [4aS-(4aα,10α,10aα)]-, perchlorate (salt) (9CI)
CAS No: 132958-69-1 Catalog No: AG0011FS MDL No:
Product Description
Catalog Number:
AG0011FS
Chemical Name:
2H-10,4a-(Epithioethano)phenanthrenium, 1,3,4,9,10,10a-hexahydro-6-hydroxy-11-(2-propenyl)-, [4aS-(4aα,10α,10aα)]-, perchlorate (salt) (9CI)
CAS Number:
132958-69-1
Molecular Formula:
C19H25OS+
Molecular Weight:
301.4662
IUPAC Name:
(9R,10R)-17-prop-2-enyl-17-thioniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
InChI:
InChI=1S/C19H24OS/c1-2-10-21-11-9-19-8-4-3-5-16(19)18(21)12-14-6-7-15(20)13-17(14)19/h2,6-7,13,16,18H,1,3-5,8-12H2/p+1/t16-,18+,19?,21?/m0/s1
InChI Key:
GIOLDLCQWZJHCJ-NWMXVAIHSA-O
SMILES:
C=CC[S+]1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
301.163g/mol
Formal Charge:
1
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.468g/mol
Monoisotopic Mass:
301.163g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
21.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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