Ambewelamide A

[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] butanoate

Also Known As: Ambewelamide A|Scabrosin B|Scabrosin acetate butanoate|Scabrosin 4-acetate-4'-butyrate|KST-1A7468|NCI60_039333|J1.014.619D|(1as,2s,4ar,6as,6br,7as,8s,10ar,12as,12br)-8-(acetyloxy)-5,11-dioxo-2,4,6b,7a,8,10,12a,12b-octahydro-1ah,6ah-4a,10a-epidithiobisoxireno[g,g']pyrazino[1,2-a:4,5-a']diindol-2(5h,11h)-yl butanoate|[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] butanoate|((1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo(10.10.2.01,14.03,12.04,10.05,7.015,21.016,18)tetracosa-9,20-dien-8-yl) butanoate|(1aS,2S,4aR,6aS,6bR,7aS,8S,10aR,12aS,12bR)-8-(Acetyloxy)-1a,2,6a,6b,7a,8,12a,12b-octahydro-5,11-dioxo-5H,11H-4a,10a-epidithio-4H,10H-bisoxireno[g,g']pyrazino[1,2-a:4,5-a']diindol-2-yl butanoate|(1aS,2S,4aR,6aS,6bR,7aS,8S,10aR,12aS,12bR)-8-(Acetyloxy)-5,11-dioxo-2,4,6b,7a,8,10,12a,12b-octahydro-1aH,5H,6aH,11H-4a,10a-epidithiobisoxireno[g,g']pyrazino[1,2-a:4,5-a']diindol-2-yl butanoate|(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-(acetyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl butanoate|(2S)-2alpha,8alpha-Dihydroxy-2,3,4,4aalpha,8,9,10,10aalpha-octahydro-6H,12H-3alpha,4alpha:9alpha,10alpha-diepoxy-5abeta,11abeta-epidithio-5H,11H-4b,10b-diazaindeno[1,2-b]fluorene-5,11-dione 2-butanoate 8-acetate|(2S)-2alpha-Acetoxy-3alpha,4alpha:10alpha,11alpha-diepoxy-6abeta,13abeta-epidithio-9alpha-(butyryloxy)-2,3,4,4aalpha,6a,7,9,10,11,11aalpha,13a,14-dodecahydro-6H,13H-pyrazino[1,2-a:4,5-a ]diindole-6,13-dione|2,3,4,4aalpha,5a,6,8,9,10,10aalpha,11a,12-Dodecahydro-3alpha,4alpha:9alpha,10alpha-bisepoxy-5abeta,11abeta-epidithio-5,11-dioxo-5H,11H-4b,10b-diazaindeno[1,2-b]fluorene-2alpha,8alpha-diol 2-acetate 8-butanoate|Butanoic acid,2S,4aR,6aS,6bR,7aS,8S,10aR,12aS,12bR)- 8-(acetyloxy)-1a,2,6a,6b,7a,8,12a,12b-octahydro- 5,11-dioxo-5H,11H-4a,10a-epidithio-4H,10H-bisoxireno[g,g'] pyrazino[1,2-a:4,5-a']diindol-2-yl ester

Molecular Formula	C24H24N2O8S2
Molecular Weight	532.0974 g/mol
LogP	-0.7
Topological Polar Surface Area	169.0 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	10
Rotatable Bonds	6
Exact Mass	532.0974
Monoisotopic Mass	532.0974
Heavy Atoms	36
Complexity	1220.0

Chemical Identifiers

CAS Number	67705-19-5
SMILES	CCCC(=O)O[C@H]1C=C2C[C@@]34C(=O)N5[C@@H]6[C@@H]7[C@@H](O7)[C@H](C=C6C[C@]5(C(=O)N3[C@@H]2[C@@H]8[C@H]1O8)SS4)OC(=O)C
InChIKey	OBYDDBDJKUQGLS-BIQXIOCUSA-N