(Q105257648)

English

[(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-formyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] butanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[7-(3,3-dimethyloxirane-2-carbonyl)-1'-formyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] butanoate

1 reference

based on heuristic

inferred from SMILES

mass

565.315186096 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₄₃N₃O₆

0 references

canonical SMILES

CCCC(=O)OC1CC(C)N2CC3(NC)CC4(C(=O)Nc5c(C(=O)C6OC6(C)C)cccc54)C(C)(C=O)C3CC2C1

0 references

isomeric SMILES

CCCC(=O)O[C@H]1C[C@@H]2C[C@H]3[C@](NC)(CN2[C@@H](C)C1)C[C@]1(C(=O)Nc2c(C(=O)[C@H]4OC4(C)C)cccc21)[C@]3(C)C=O

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found in taxon

Penicillium waksmanii

1 reference

stated in

PF1270A, B and C, novel histamine H3 receptor ligands produced by Penicillium waksmanii PF1270.

Identifiers

InChI

InChI=1S/C32H43N3O6/c1-7-9-24(37)40-20-12-18(2)35-16-31(33-6)15-32(30(5,17-36)23(31)14-19(35)13-20)22-11-8-10-21(25(22)34-28(32)39)26(38)27-29(3,4)41-27/h8,10-11,17-20,23,27,33H,7,9,12-16H2,1-6H3,(H,34,39)/t18-,19+,20+,23+,27+,30+,31+,32-/m0/s1

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InChIKey

SPWNWIUSSBUTEI-ULTJKZBTSA-N

0 references

2 references

26 December 2021

matched by identifier from

InChIKey

SPWNWIUSSBUTEI-ULTJKZBTSA-N

ChEBI ID

209071

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C32H43N3O6/c1-7-9-24(37)40-20-12-18(2)35-16-31(33-6)15-32(30(5,17-36)23(31)14-19(35)13-20)22-11-8-10-21(25(22)34-28(32)39)26(38)27-29(3,4)41-27/h8,10-11,17-20,23,27,33H,7,9,12-16H2,1-6H3,(H,34,39)/t18-,19+,20+,23+,27+,30+,31+,32-/m0/s1

1 reference

Natural Product Atlas ID

NPA009512

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

SPWNWIUSSBUTEI-ULTJKZBTSA-N

(Q105257648)

[(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-formyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] butanoate

Statements

Identifiers

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