(Q105289186)

English

(5aR,6R,7S,9aR)-6-[(2Z)-2-[(1R,3aR,6S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one

chemical compound

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1 reference

7-hydroxy-6-[2-(1-hydroxy-1,4,4,6-tetramethyl-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one

1 reference

based on heuristic

inferred from SMILES

mass

474.37091008 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₅₀O₄

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canonical SMILES

O=C1CCC2(C)C(OC1(C)C)CCC(O)(C)C2CC=C3C(C)CCC4C(CCC4(O)C)C3(C)C

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isomeric SMILES

C[C@H]1CC[C@@H]2[C@@H](CC[C@@]2(C)O)C(C)(C)/C1=C\C[C@H]1[C@@](C)(O)CC[C@H]2OC(C)(C)C(=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/C30H50O4/c1-19-9-10-22-21(13-17-29(22,7)32)26(2,3)20(19)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h11,19,21-23,25,32-33H,9-10,12-18H2,1-8H3/b20-11-/t19-,21+,22+,23+,25+,28+,29+,30-/m0/s1

0 references

InChIKey

VMQJMMQIBHGNCM-DBWQGZDDSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VMQJMMQIBHGNCM-DBWQGZDDSA-N

(Q105289186)

(5aR,6R,7S,9aR)-6-[(2Z)-2-[(1R,3aR,6S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one

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