(Q105000873)

English

(1R,4R,5S,8R,15R,18R,19S,22S)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octazahexacyclo[13.13.4.12,5.19,12.116,19.123,26]hexatriaconta-2(36),9(35),11,16(34),23(33),25-hexaene-6,13,20,27-tetrone

chemical compound

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instance of

type of chemical entity

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1 reference

1 reference

762.211015064 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,4R,5S,8R,15S,18R,19S,22R)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octazahexacyclo[13.13.4.12,5.19,12.116,19.123,26]hexatriaconta-2(36),9(35),11,16(34),23(33),25-hexaene-6,13,20,27-tetrone

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₂N₈O₆S₄

0 references

canonical SMILES

CC(C)CC1NC(=O)C2N=C(OC2C)C2CSSCC(NC(=O)c3csc1n3)C1=NC(C(=O)NC(CC(C)C)c3nc(cs3)C(=O)N2)C(C)O1

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isomeric SMILES

CC(C)C[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H]2CSSC[C@H](NC(=O)c3csc1n3)C1=N[C@H](C(=O)N[C@H](CC(C)C)c3nc(cs3)C(=O)N2)[C@@H](C)O1

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found in taxon

Lissoclinum patella

1 reference

stated in

Antineoplastic cyclic peptides from the marine tunicate Lissoclinum patella

Identifiers

InChI

InChI=1S/C32H42N8O6S4/c1-13(2)7-17-31-37-19(9-47-31)25(41)35-22-12-50-49-11-21(29-39-23(15(5)45-29)27(43)33-17)36-26(42)20-10-48-32(38-20)18(8-14(3)4)34-28(44)24-16(6)46-30(22)40-24/h9-10,13-18,21-24H,7-8,11-12H2,1-6H3,(H,33,43)(H,34,44)(H,35,41)(H,36,42)/t15-,16-,17-,18+,21+,22+,23+,24+/m1/s1

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InChIKey

FSUFGKVPTHSJKC-QGAOFVFKSA-N

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2 references

15 September 2022

matched by identifier from

InChIKey

FSUFGKVPTHSJKC-QGAOFVFKSA-N

(Q105000873)

(1R,4R,5S,8R,15R,18R,19S,22S)-4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octazahexacyclo[13.13.4.12,5.19,12.116,19.123,26]hexatriaconta-2(36),9(35),11,16(34),23(33),25-hexaene-6,13,20,27-tetrone

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