Summary

SMILES: OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@H]2[C@@H]1[C@H](O)C[C@@]1([C@]2(O)CC[C@@H]1[C@H]1COC(=O)C1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI: InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18+,19+,21+,22-,23+,24+,25-,26-,27-,28+,29-/m0/s1
InChIKey: ZTFGOPUOTATSAL-HJERHWCISA-N
DeepSMILES: OC[C@][C@H]O)C[C@@H]C[C@@]6O)CC[C@H][C@@H]%10[C@H]O)C[C@@][C@]6O)CC[C@@H]5[C@H]COC=O)C5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1
Scaffold Graph/Node level: OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1
Scaffold Graph level: CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1
Functional groups: CO; COC(C)=O; CO[C@@H](C)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroid lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Cardenolides

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Synonymous chemical names:
dihydroouabain

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External chemical identifiers:
CID:91873479

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Chemical structure download