Summary
SMILES: CO[C@@](O[C@H]1C[C@@H]2[C@]([C@H]1CC)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC(CO)[C@H]([C@@H](C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O[C@H]1C[C@@H](O)[C@@H](C(O1)CO)O)O)(CC[C@H](CO[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C)CInChI: InChI=1S/C53H90O22/c1-8-29-33(75-53(6,66-7)16-11-24(2)23-67-48-44(64)43(63)40(60)35(21-55)71-48)18-31-28-10-9-26-17-27(12-14-51(26,4)30(28)13-15-52(29,31)5)69-50-47(74-49-45(65)42(62)38(58)25(3)68-49)46(41(61)36(22-56)72-50)73-37-19-32(57)39(59)34(20-54)70-37/h9,24-25,27-50,54-65H,8,10-23H2,1-7H3/t24-,25?,27+,28-,29+,30+,31+,32-,33+,34?,35?,36?,37+,38+,39+,40-,41-,42?,43+,44?,45+,46+,47?,48-,49+,50-,51+,52-,53+/m1/s1InChIKey: ZFYYMSQQUPRMFY-IZUUDHNCSA-N
DeepSMILES: CO[C@@]O[C@H]C[C@@H][C@][C@H]5CC)))C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]OCCO))[C@H][C@@H]C6O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))O[C@H]C[C@@H]O)[C@@H]CO6)CO)))O)))))))O))))))))))))))))))))))CC[C@H]CO[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))C))))C
Scaffold Graph/Node/Bond level: C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3CC(OCCCCCOC4CCCCO4)CC3C2C1
Scaffold Graph/Node level: C(CCOC1CC2CCC3C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C2C1)CCOC1CCCCO1
Scaffold Graph level: C(CCCC1CCCCC1)CCCC1CC2CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC3C2C1
Functional groups: CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@@](C)(C)OC; CO[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Furostane steroids
Synonymous chemical names:methyl protogracillin
External chemical identifiers:CID:70699388
Chemical structure download
