(Q104995806)

English

[(3R,5aR,6R,7S,9aR)-6-[2-[(3R,5aR,6S,9aR)-3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

3-(acetyloxy)-6-[2-(3-hydroxy-2,2,5a-trimethyl-7-methylidene-hexahydro-3H-1-benzoxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepin-7-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

576.402604132 dalton

1 reference

1 reference

C₃₄H₅₆O₇

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canonical SMILES

O=C(OC1CCC2(C)C(OC1(C)C)CCC(OC(=O)C)(C)C2CCC3C(=C)CCC4OC(C)(C)C(O)CCC43C)C

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isomeric SMILES

C=C1CC[C@H]2OC(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H]1[C@@](C)(OC(C)=O)CC[C@H]2OC(C)(C)[C@H](OC(C)=O)CC[C@@]21C

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found in taxon

Raspaciona aculeata

1 reference

stated in

A new triterpenoid skeleton from the mediterranean sponge raspaciona aculeata: structure of raspacionin

Identifiers

InChI

InChI=1S/C34H56O7/c1-21-11-14-28-32(8,18-15-26(37)30(4,5)40-28)24(21)12-13-25-33(9)19-16-27(38-22(2)35)31(6,7)41-29(33)17-20-34(25,10)39-23(3)36/h24-29,37H,1,11-20H2,2-10H3/t24-,25+,26+,27+,28+,29+,32+,33+,34-/m0/s1

0 references

InChIKey

FIPFCWUZHBERNZ-KVGNMWIOSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FIPFCWUZHBERNZ-KVGNMWIOSA-N

1 reference

(Q104995806)

[(3R,5aR,6R,7S,9aR)-6-[2-[(3R,5aR,6S,9aR)-3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate

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Identifiers

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