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133190-94-0 | 5-Heptenoic acid, 7-[3-[[(4-azido-3-iodophenyl)sulfonyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-, [1S-[1α,2β(Z),3α,5α]]- (9CI)
CAS No: 133190-94-0 Catalog No: AG0014E2 MDL No:
Product Description
Catalog Number:
AG0014E2
Chemical Name:
5-Heptenoic acid, 7-[3-[[(4-azido-3-iodophenyl)sulfonyl]amino]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-, [1S-[1α,2β(Z),3α,5α]]- (9CI)
CAS Number:
133190-94-0
Molecular Formula:
C22H29IN4O4S
Molecular Weight:
572.4595
IUPAC Name:
7-[3-[(4-azido-3-iodophenyl)sulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
InChI:
InChI=1S/C22H29IN4O4S/c1-22(2)14-11-17(22)16(7-5-3-4-6-8-21(28)29)20(12-14)26-32(30,31)15-9-10-19(25-27-24)18(23)13-15/h3,5,9-10,13-14,16-17,20,26H,4,6-8,11-12H2,1-2H3,(H,28,29)
InChI Key:
KYWKCULJQFXKEZ-UHFFFAOYSA-N
SMILES:
[N-]=[N+]=Nc1ccc(cc1I)S(=O)(=O)NC1CC2CC(C1CC=CCCCC(=O)O)C2(C)C
Properties
Complexity:
866
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
572.095g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
572.462g/mol
Monoisotopic Mass:
572.095g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
1
XLogP3:
6
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