Summary
SMILES: OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)OInChI: InChI=1S/C45H76O20/c1-18(17-59-40-36(55)33(52)31(50)27(14-46)61-40)7-10-45(58)19(2)30-26(65-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)60-41-38(57)35(54)39(29(16-48)63-41)64-42-37(56)34(53)32(51)28(15-47)62-42/h18-42,46-58H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44+,45-/m1/s1InChIKey: NNDVPYHJIYTUGX-VUKFLBBKSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@@]O5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O
Scaffold Graph/Node/Bond level: C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1
Scaffold Graph/Node level: C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1
Scaffold Graph level: C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1
Functional groups: CO; CO[C@@H](C)OC; C[C@@](C)(O)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:terrestrosin f
External chemical identifiers:CID:101707499; ZINC:ZINC000255247099
Chemical structure download
