Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2OC(=O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI: InChI=1S/C50H80O19/c1-22-31(54)33(56)37(60)42(63-22)68-39-34(57)32(55)26(20-51)65-43(39)69-40-36(59)35(58)38(41(61)62)67-44(40)66-29-13-14-47(6)27(48(29,7)21-52)12-15-50(9)28(47)11-10-24-25-18-45(3,4)19-30(64-23(2)53)46(25,5)16-17-49(24,50)8/h10,22,25-40,42-44,51-52,54-60H,11-21H2,1-9H3,(H,61,62)/t22-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35-,36-,37+,38-,39+,40+,42-,43-,44+,46+,47-,48+,49+,50+/m0/s1
InChIKey: NSSYEACXOHRXGX-KYEUEQJESA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6OC=O)C))))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1
Functional groups: CC(=O)O; CC(=O)OC; CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@H](C)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids

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Synonymous chemical names:
acetylsoyasaponin-i

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External chemical identifiers:
CID:101997831; ZINC:ZINC000255248494

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Chemical structure download