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(Q82931002)
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Isoline
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
(4-Ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl) acetate
1 reference
based on heuristic
inferred from SMILES
mass
395.194402268
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
[(1R,4S,6R,7S,17R)-4-Ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
chemical formula
C₂₀H₂₉NO₇
0 references
canonical SMILES
O=C(OC1(C(=O)OCC2=CCN3CCC(OC(=O)C(O)(CC)CC1C)C23)C)C
0 references
isomeric SMILES
CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
0 references
found in taxon
Senecio ruwenzoriensis
2 references
stated in
The principal alkaloid of Senecio schweinfurthii
stated in
Structure revision of isoline (ruwenine), bisline and isolinecic acid
Identifiers
InChI
InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1
0 references
InChIKey
IYLGZMTXKJYONK-ACLXAEORSA-N
0 references
CAS Registry Number
30000-36-3
1 reference
InChIKey
IYLGZMTXKJYONK-ACLXAEORSA-N
stated in
CAS Common Chemistry
retrieved
10 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=30000-36-3
PubChem CID
185716
2 references
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
IYLGZMTXKJYONK-ACLXAEORSA-N
UniChem compound ID
60264584
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID80952412
1 reference
matched by identifier from
InChIKey
InChIKey
IYLGZMTXKJYONK-ACLXAEORSA-N
DSSTOX compound identifier
DTXCID001380502
0 references
UNII
KGE82EDN24
1 reference
matched by identifier from
InChIKey
InChIKey
IYLGZMTXKJYONK-ACLXAEORSA-N
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