(Q105206955)

English

(1S,2S,5R,7E,9S,11S,12R,13S)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

5-(4-Bromobuta-1,3-dienyl)-1-hydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

1 reference

based on heuristic

inferred from SMILES

mass

632.21960974 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(1R,2R,5R,7E,9R,11S,12R,13S)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2S,3S,4S,5S,6R)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₅BrO₁₀

0 references

canonical SMILES

O=C1OC(C=CC=CBr)CC(=CC(OC)CC2OC(O)(CC(OC3OC(C)C(OC)C(O)C3OC)C2C)C1C)C

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isomeric SMILES

CO[C@@H]1/C=C(\C)C[C@H](/C=C/C=C/Br)OC(=O)[C@@H](C)[C@]2(O)C[C@H](O[C@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)[C@@H](C)[C@H](C1)O2

0 references

found in taxon

Dolabella auricularia

1 reference

stated in

Antineoplastic Agents. 510. Isolation and structure of dolastatin 19 from the Gulf of California sea hare Dolabella auricularia

Identifiers

InChI

InChI=1S/C29H45BrO10/c1-16-12-20(10-8-9-11-30)38-27(32)18(3)29(33)15-23(17(2)22(40-29)14-21(13-16)34-5)39-28-26(36-7)24(31)25(35-6)19(4)37-28/h8-11,13,17-26,28,31,33H,12,14-15H2,1-7H3/b10-8+,11-9+,16-13+/t17-,18+,19-,20-,21+,22-,23-,24+,25-,26+,28+,29-/m0/s1

0 references

InChIKey

PEEGMFDJRIRCQO-YAFNSCCRSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105206955)

(1S,2S,5R,7E,9S,11S,12R,13S)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-13-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

Statements

Identifiers

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