(Q104949890)

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] propanoate

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] propanoate

1 reference

based on heuristic

inferred from SMILES

mass

551.299536032 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₁N₃O₆

0 references

canonical SMILES

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

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isomeric SMILES

CCC(=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/C31H41N3O6/c1-7-23(36)39-19-11-17(2)34-15-30(32-6)14-31(29(5,16-35)22(30)13-18(34)12-19)21-10-8-9-20(24(21)33-27(31)38)25(37)26-28(3,4)40-26/h8-10,16-19,22,26,32H,7,11-15H2,1-6H3,(H,33,38)/t17-,18+,19+,22+,26+,29+,30+,31-/m0/s1

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InChIKey

BYTLPMGCHGGRQC-HHRDSYDSSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

ChEBI ID

203352

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C31H41N3O6/c1-7-23(36)39-19-11-17(2)34-15-30(32-6)14-31(29(5,16-35)22(30)13-18(34)12-19)21-10-8-9-20(24(21)33-27(31)38)25(37)26-28(3,4)40-26/h8-10,16-19,22,26,32H,7,11-15H2,1-6H3,(H,33,38)/t17-,18+,19+,22+,26+,29+,30+,31-/m0/s1

1 reference

Natural Product Atlas ID

NPA006289

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

BYTLPMGCHGGRQC-HHRDSYDSSA-N

(Q104949890)

[(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] propanoate

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