Viewing Compound With Structures

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Compound Report Overview

Compound Name: DIGITOXIN
Compound Identifier: 700087
Mol Structure 2D: 700087
Molecular Weight: 765
Formula: C41 H64 O13
Development Status: US FDA Approved
SMILES: CC1OC(CC(O)C1O)OC2C(C)OC(CC2O)OC3C(C)OC(CC3O)OC4CCC5(C)C(CCC6C5CCC7(C)C(CCC67O)C8=CC(=O)OC8)C4
Activities CAS Curations Identifiers Literature Properties Similarities SMILES Structures Synonyms Targets
Compound Structures
>^ ISISHOST06100222092D 0 0.00000 0.00000 0^^ 57 64 0 1 0 999 V2000^ 1.0167 1.2833 0.0000 C 0 0 1 0 0 0 0 0 0^ 1.0417 1.8000 0.0000 C 0 0 1 0 0 0 0 0 0^ -0.4125 1.0583 0.0000 C 0 0 2 0 0 0 0 0 0^ 0.5292 1.0208 0.0000 C 0 0 1 0 0 0 0 0 0^ 0.0667 1.3083 0.0000 C 0 0 2 0 0 0 0 0 0^ 1.7542 2.4875 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.5750 1.9708 0.0000 C 0 0 1 0 0 0 0 0 0^ -1.8250 -1.3875 0.0000 C 0 0 1 0 0 0 0 0 0^ -0.3958 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0^ -1.3333 -2.2042 0.0000 C 0 0 2 0 0 0 0 0 0^ 0.5625 -2.7375 0.0000 C 0 0 2 0 0 0 0 0 0^ -1.8458 -0.2917 0.0000 C 0 0 2 0 0 0 0 0 0^ -1.3333 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0^ -2.3208 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.0417 -3.0125 0.0000 O 0 0 0 0 0 0 0 0 0^ -0.8708 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.5542 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.3500 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.2792 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.4208 0.4833 0.0000 C 0 0 1 0 0 0 0 0 0^ -1.3500 -1.1167 0.0000 C 0 0 2 0 0 0 0 0 0^ -0.3833 -2.2000 0.0000 C 0 0 2 0 0 0 0 0 0^ 1.5125 -2.1792 0.0000 C 0 0 1 0 0 0 0 0 0^ -0.8458 -3.0292 0.0000 C 0 0 2 0 0 0 0 0 0^ -2.3000 -1.1250 0.0000 C 0 0 2 0 0 0 0 0 0^ 1.0250 -1.9042 0.0000 C 0 0 1 0 0 0 0 0 0^ 2.2917 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.5167 -2.7292 0.0000 C 0 0 1 0 0 0 0 0 0^ 1.5542 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.5625 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.8208 -1.9417 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.1000 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.0792 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.7750 3.3833 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.8792 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.8833 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.5167 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.4500 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.8458 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0^ -0.9125 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.0417 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.7417 3.5333 0.0000 O 0 0 0 0 0 0 0 0 0^ -1.3750 0.5208 0.0000 C 0 0 2 0 0 0 0 0 0^ 1.0250 0.5500 0.0000 O 0 0 0 0 0 0 0 0 0^ -1.3750 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.9792 -1.9042 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.1000 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.8708 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0^ 0.0875 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0^ 1.0250 -1.3542 0.0000 O 0 0 0 0 0 0 0 0 0^ -0.3958 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.8458 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.7875 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0^ 2.0000 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.5167 1.6833 0.0000 H 0 0 0 0 0 0 0 0 0^ 0.0792 0.8333 0.0000 H 0 0 0 0 0 0 0 0 0^ -0.4458 -0.0500 0.0000 H 0 0 0 0 0 0 0 0 0^ 2 1 1 0 0 0^ 3 5 1 0 0 0^ 4 1 1 0 0 0^ 5 4 1 0 0 0^ 7 6 1 1 0 0^ 7 2 1 0 0 0^ 8 21 1 0 0 0^ 9 22 1 0 0 0^ 10 31 1 0 0 0^ 11 32 1 0 0 0^ 12 39 1 0 0 0^ 10 13 1 1 0 0^ 12 14 1 1 0 0^ 11 15 1 1 0 0^ 16 10 1 0 0 0^ 17 11 1 0 0 0^ 18 12 1 0 0 0^ 19 6 2 0 0 0^ 20 41 1 0 0 0^ 21 18 1 0 0 0^ 22 16 1 0 0 0^ 23 26 1 0 0 0^ 24 13 1 0 0 0^ 25 14 1 0 0 0^ 26 17 1 0 0 0^ 27 19 1 0 0 0^ 28 15 1 0 0 0^ 29 1 1 0 0 0^ 30 2 1 0 0 0^ 8 31 1 6 0 0^ 9 32 1 6 0 0^ 33 5 1 0 0 0^ 34 38 1 0 0 0^ 35 29 1 0 0 0^ 36 3 1 0 0 0^ 37 4 1 0 0 0^ 38 6 1 0 0 0^ 43 39 1 1 0 0^ 40 20 1 0 0 0^ 41 37 1 0 0 0^ 42 27 2 0 0 0^ 43 40 1 0 0 0^ 1 44 1 1 0 0^ 45 36 1 0 0 0^ 23 46 1 6 0 0^ 2 47 1 1 0 0^ 21 48 1 6 0 0^ 22 49 1 6 0 0^ 26 50 1 6 0 0^ 3 51 1 1 0 0^ 24 52 1 1 0 0^ 25 53 1 1 0 0^ 28 54 1 1 0 0^ 4 55 1 1 0 0^ 5 56 1 6 0 0^ 20 57 1 1 0 0^ 35 7 1 0 0 0^ 33 30 1 0 0 0^ 20 3 1 0 0 0^ 43 45 1 0 0 0^ 27 34 1 0 0 0^ 8 25 1 0 0 0^ 9 24 1 0 0 0^ 23 28 1 0 0 0^M END^^
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