(Q82953391)

English

3-Methoxy-2,8-dimethyl-4b,5,6a,7,8,8a,8b,9,9a,11,12,12b-dodecahydro-7,9-methano-6,10-dioxa-8,8c,12a-triazaindeno[6,5,4-fg]aceanthrylene-1,4-dione

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

399.1794209000001 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1R,3R,6R,13R,18R,19S,21S,23R)-9-methoxy-10,22-dimethyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-7(12),9-diene-8,11-dione

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₁H₂₅N₃O₅

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COC1=C(C)C(=O)C2=C(C1=O)C1COC3C4CC5C(C(C2N2CCOC52)N13)N4C

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1CO[C@@H]3[C@H]4C[C@H]5[C@H]([C@H]([C@@H]2N2CCO[C@H]52)N31)N4C

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C21H25N3O5/c1-8-17(25)13-12(18(26)19(8)27-3)11-7-29-21-10-6-9-14(22(10)2)16(24(11)21)15(13)23-4-5-28-20(9)23/h9-11,14-16,20-21H,4-7H2,1-3H3/t9-,10+,11-,14+,15+,16+,20+,21+/m0/s1

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InChIKey

XJCIPQDWRFBBCW-IAFDTQAVSA-N

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1 reference

matched by identifier from

InChIKey

XJCIPQDWRFBBCW-IAFDTQAVSA-N

DSSTox substance ID

DTXSID50970244

1 reference

matched by identifier from

InChIKey

XJCIPQDWRFBBCW-IAFDTQAVSA-N

DSSTOX compound identifier

DTXCID201397779

0 references

(Q82953391)

3-Methoxy-2,8-dimethyl-4b,5,6a,7,8,8a,8b,9,9a,11,12,12b-dodecahydro-7,9-methano-6,10-dioxa-8,8c,12a-triazaindeno[6,5,4-fg]aceanthrylene-1,4-dione

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Identifiers

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