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86217-12-1 | 8a-hydroxy-3-(hydroxymethyl)-3-methoxy-2,4',4',5'-tetramethyl-1,3',4-trioxo-9a-sulfanyldodecahydro-3'h-spiro[cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-furan]-8-yl acetate
CAS No: 86217-12-1 Catalog No: AG004SQ4 MDL No:
Product Description
Catalog Number:
AG004SQ4
Chemical Name:
8a-hydroxy-3-(hydroxymethyl)-3-methoxy-2,4',4',5'-tetramethyl-1,3',4-trioxo-9a-sulfanyldodecahydro-3'h-spiro[cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-furan]-8-yl acetate
CAS Number:
86217-12-1
Molecular Formula:
C21H30N2O9S
Molecular Weight:
486.5359
IUPAC Name:
[6-hydroxy-11-(hydroxymethyl)-11-methoxy-4',4',5',10-tetramethyl-3',9,12-trioxo-8-sulfanylspiro[1,10-diazatricyclo[6.4.0.02,6]dodecane-4,2'-oxolane]-5-yl] acetate
InChI:
InChI=1S/C21H30N2O9S/c1-10-17(3,4)13(26)19(32-10)7-12-18(29,14(19)31-11(2)25)8-21(33)16(28)22(5)20(9-24,30-6)15(27)23(12)21/h10,12,14,24,29,33H,7-9H2,1-6H3
InChI Key:
DZKJFLKSZOJZLH-UHFFFAOYSA-N
SMILES:
OCC1(OC)C(=O)N2C3CC4(C(C3(CC2(C(=O)N1C)S)O)OC(=O)C)OC(C(C4=O)(C)C)C
Properties
Complexity:
958
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.167g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
486.536g/mol
Monoisotopic Mass:
486.167g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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