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119565-25-2 | 2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 5-ethyl-4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3-(1-methylethyl)-, (5R,13aR,13bR)- (9CI)
CAS No: 119565-25-2 Catalog No: AG000IZ6 MDL No:
Product Description
Catalog Number:
AG000IZ6
Chemical Name:
2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 5-ethyl-4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3-(1-methylethyl)-, (5R,13aR,13bR)- (9CI)
CAS Number:
119565-25-2
Molecular Formula:
C18H27NO6
Molecular Weight:
353.4101
IUPAC Name:
(1R,5R,16R)-6-ethyl-5,6-dihydroxy-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
InChI:
InChI=1S/C18H27NO6/c1-4-18(23)15(20)13(10(2)3)16(21)25-12-6-8-19-7-5-11(14(12)19)9-24-17(18)22/h5,10,12-15,20,23H,4,6-9H2,1-3H3/t12-,13?,14-,15-,18?/m1/s1
InChI Key:
PHBXHCOARFTKGZ-PGJZFTLKSA-N
SMILES:
CC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C(C1O)C(C)C)CC3
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
353.184g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
353.415g/mol
Monoisotopic Mass:
353.184g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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