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170985-18-9 | 3H-3a,6-Methano-2,1-benzisothiazole,1-[3-[3-(cyclopentyloxy)-4-methoxyphenyl]-1-oxo-2-(4-pyridinyl)-2-propenyl]hexahydro-8,8-dimethyl-, 2,2-dioxide, [3aR-[1(E),3aa,6a,7ab]]-
CAS No: 170985-18-9 Catalog No: AG01DPU6 MDL No:MFCD23704373
Product Description
Catalog Number:
AG01DPU6
Chemical Name:
3H-3a,6-Methano-2,1-benzisothiazole,1-[3-[3-(cyclopentyloxy)-4-methoxyphenyl]-1-oxo-2-(4-pyridinyl)-2-propenyl]hexahydro-8,8-dimethyl-, 2,2-dioxide, [3aR-[1(E),3aa,6a,7ab]]-
CAS Number:
170985-18-9
MDL Number:
MFCD23704373
IUPAC Name:
(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1S,7S)-10,10-dimethyl-3,3-dioxido-3λ4-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one
InChI:
InChI=1S/C30H38N2O5S/c1-29(2)22-10-13-30(29)19-38(34,35)32(27(30)18-22)28(33)24(21-11-14-31-15-12-21)16-20-8-9-25(36-3)26(17-20)37-23-6-4-5-7-23/h8-9,11-12,14-17,22-23,27,34-35H,4-7,10,13,18-19H2,1-3H3/p-2/b24-16+/t22-,27?,30+/m0/s1
InChI Key:
LWGIPORHBDJRIL-LJBVBVMISA-L
Properties
Complexity:
928
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
536.234g/mol
Formal Charge:
-2
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
536.687g/mol
Monoisotopic Mass:
536.234g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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