(Q104400668)

English

(3R,5S,10S)-9-thia-11,15,20-triazaheptacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0⁵,²⁰.0¹⁷,²¹]docosa-1,7,11,14(21),16-pentaene-6,13-dione

chemical compound

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instance of

type of chemical entity

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subclass of

(3R)-9-thia-11,15,20-triazaheptacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0⁵,²⁰.0¹⁷,²¹]docosa-1,7,11,14(21),16-pentaene-6,13-dione

1 reference

based on heuristic

inferred from SMILES

(5S,10R)-9-thia-11,15,20-triazaheptacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0⁵,²⁰.0¹⁷,²¹]docosa-1,7,11,14(21),16-pentaene-6,13-dione

1 reference

based on heuristic

inferred from SMILES

mass

335.072847656 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3R,5S,10R)-9-thia-11,15,20-triazaheptacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0⁵,²⁰.0¹⁷,²¹]docosa-1,7,11,14(21),16-pentaene-6,13-dione

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₈H₁₃N₃O₂S

0 references

canonical SMILES

O=C1C2=NC3SC4=CC(=O)C5N6C(C7=C1NC=C7CC6)=C2C4(C3)C5

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isomeric SMILES

O=C1C2=N[C@@H]3C[C@@]45C[C@@H](C(=O)C=C4S3)N3CCc4c[nH]c1c4C3=C25

0 references

found in taxon

Higginsia

1 reference

stated in

Discorhabdins Revisited: Cytotoxic Alkaloids from Southern Australian Marine Sponges of the Genera Higginsia and Spongosorites

Latrunculia brevis

2 references

stated in

Discorhabdins I and L, cytotoxic alkaloids from the sponge Latrunculia brevis

stated in

Discorhabdin D, an antitumor alkaloid from the sponges Latrunculia brevis and Prianos sp

Reniera

1 reference

stated in

Discorhabdin D, an antitumor alkaloid from the sponges Latrunculia brevis and Prianos sp

Identifiers

InChI

InChI=1S/C18H13N3O2S/c22-9-3-10-18-4-8(9)21-2-1-7-6-19-14-12(7)16(21)13(18)15(17(14)23)20-11(5-18)24-10/h3,6,8,11,19H,1-2,4-5H2/t8-,11-,18-/m0/s1

0 references

InChIKey

XPQKXHQWGMXAQU-XYVASLDOSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q104400668)

(3R,5S,10S)-9-thia-11,15,20-triazaheptacyclo[12.6.1.1³,¹⁰.0²,¹².0³,⁸.0⁵,²⁰.0¹⁷,²¹]docosa-1,7,11,14(21),16-pentaene-6,13-dione

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