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Home > Indoles and Oxindole > 99572-22-2
99572-22-2 | 4,11-dihydroxy-6a,13a-bis(methylsulfanyl)-4a,7,7a,11,11a,13a,14,14a-octahydro-1h,6h-pyrazino[1,2-a:4,5-a']diindole-1,6,8,13(4h,6ah)-tetrone
CAS No: 99572-22-2 Catalog No: AG0064WW MDL No:
Product Description
Catalog Number:
AG0064WW
Chemical Name:
4,11-dihydroxy-6a,13a-bis(methylsulfanyl)-4a,7,7a,11,11a,13a,14,14a-octahydro-1h,6h-pyrazino[1,2-a:4,5-a']diindole-1,6,8,13(4h,6ah)-tetrone
CAS Number:
99572-22-2
Molecular Formula:
C20H22N2O6S2
Molecular Weight:
450.5285
IUPAC Name:
5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone
InChI:
InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3
InChI Key:
FWPMSYUTOOUASJ-UHFFFAOYSA-N
SMILES:
CSC12CC3C(N1C(=O)C1(N(C2=O)C2C(O)C=CC(=O)C2C1)SC)C(O)C=CC3=O
Properties
Complexity:
862
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.092g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
450.524g/mol
Monoisotopic Mass:
450.092g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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