Catalog Number:
AG008TNB
Chemical Name:
Tubeimoside II
CAS Number:
115810-12-3
Molecular Formula:
C63H98O30
Molecular Weight:
1335.4342
MDL Number:
MFCD28009144
IUPAC Name:
7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
InChI:
InChI=1S/C63H98O30/c1-25-46-47(89-51-43(77)38(72)29(67)21-82-51)45(79)53(85-25)91-48-39(73)30(68)22-83-54(48)93-56(80)63-14-13-57(2,3)15-27(63)26-9-10-34-59(5)16-28(66)50(60(6,24-65)33(59)11-12-61(34,7)62(26,8)17-35(63)69)92-55-49(42(76)40(74)31(20-64)87-55)90-52-44(78)41(75)32(23-84-52)86-36(70)18-58(4,81)19-37(71)88-46/h9,25,27-35,38-55,64-69,72-79,81H,10-24H2,1-8H3
InChI Key:
GBWAAJJGXQJTTA-UHFFFAOYSA-N
SMILES:
OCC1OC2OC3C(O)CC4(C(C3(C)CO)CCC3(C4CC=C4C3(C)CC(C3(C4CC(C)(C)CC3)C(=O)OC3OCC(C(C3OC3OC(C(OC(=O)CC(CC(=O)OC4COC(OC2C(C1O)O)C(O)C4O)(C)O)C(OC1OCC(C(C1O)O)O)C3O)C)O)O)O)C)C
