(Q105134486)

English

[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

[4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

681.268629828 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate

1 reference

based on heuristic

inferred from InChI

6,7-Di-O-nicotinoylscutebarbatine G, (rel)

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₈H₃₉N₃O₉

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canonical SMILES

O=C(OC1CC2(OC3(C)C(OC(=O)C=4C=NC=CC4)C(OC(=O)C=5C=NC=CC5)C6(C(=CCCC6C13C)C)C)COC(=O)C2)C=7C=NC=CC7

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isomeric SMILES

CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@@]1(C)O[C@]3(COC(=O)C3)C[C@@H](OC(=O)c3cccnc3)[C@@]21C

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found in taxon

Scutellaria barbata

1 reference

stated in

Five new neo-clerodane diterpenoid alkaloids from Scutellaria barbata with cytotoxic activities

Identifiers

InChI

InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38-/m1/s1

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InChIKey

JSOPCSZTJHEWCM-NVWINXHCSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JSOPCSZTJHEWCM-NVWINXHCSA-N

(Q105134486)

[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate

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