(Q105114286)

English

(3R,5aR,6R,7S,9aR)-6-[2-[(3R,6R)-3-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

6-[2-[3-hydroxy-6-(3-hydroxy-4-methylpent-4-enyl)-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol

1 reference

1 reference

492.381474764 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3R,5aR,6R,7S,9aR)-6-[2-[(3R,6S)-3-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₅₂O₅

0 references

canonical SMILES

OC(C(=C)C)CCC1(C(=C(C)C(O)CC1)CCC2C(O)(C)CCC3OC(C)(C)C(O)CCC32C)C

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isomeric SMILES

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

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found in taxon

Callyspongia siphonella

1 reference

stated in

New triterpenoids from the Red Sea sponge Siphonochalina siphonella

Identifiers

InChI

InChI=1S/C30H52O5/c1-19(2)22(31)11-15-28(6)16-12-23(32)20(3)21(28)9-10-24-29(7)17-13-25(33)27(4,5)35-26(29)14-18-30(24,8)34/h22-26,31-34H,1,9-18H2,2-8H3/t22-,23-,24-,25-,26-,28-,29-,30+/m1/s1

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InChIKey

IKCIATHXZFMGOJ-GPDFHADCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IKCIATHXZFMGOJ-GPDFHADCSA-N

(Q105114286)

(3R,5aR,6R,7S,9aR)-6-[2-[(3R,6R)-3-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol

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