(Q105169621)

English

[(3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aR,7R,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl]-7-hydroxy-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

[6-[2-(1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl)ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

534.392039448 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₄O₆

0 references

canonical SMILES

O=C(OC1CCC2(C)C(OC1(C)C)CCC(O)(C)C2CCC3=C(C)C(O)CC4C(CCC4(O)C)C3(C)C)C

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isomeric SMILES

CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@](C)(O)[C@@H]2CCC2=C(C)[C@H](O)C[C@@H]3[C@@H](CC[C@@]3(C)O)C2(C)C)OC1(C)C

0 references

found in taxon

Callyspongia siphonella

1 reference

stated in

The sipholanes, a novel group of triterpenes from the marine sponge Siphonochalina siphonella

Identifiers

InChI

InChI=1S/C32H54O6/c1-19-21(28(3,4)22-12-16-31(8,35)23(22)18-24(19)34)10-11-25-30(7)15-13-26(37-20(2)33)29(5,6)38-27(30)14-17-32(25,9)36/h22-27,34-36H,10-18H2,1-9H3/t22-,23-,24-,25-,26-,27-,30-,31-,32+/m1/s1

0 references

InChIKey

MPNGGQCAXCMSRG-XUVSENLGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MPNGGQCAXCMSRG-XUVSENLGSA-N

(Q105169621)

[(3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aR,7R,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl]-7-hydroxy-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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