(Q105158113)

English

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

0 references

subclass of

6-[2-(1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-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 SMILES

mass

476.386560144 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

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

(3S,5As,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-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

C₃₀H₅₂O₄

0 references

canonical SMILES

OC1CCC2(C)C(OC1(C)C)CCC(O)(C)C2CCC3C(=CCC4C(CCC4(O)C)C3(C)C)C

0 references

isomeric SMILES

CC1=CC[C@@H]2[C@@H](CC[C@@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@@](C)(O)CC[C@H]2OC(C)(C)[C@H](O)CC[C@@]21C

0 references

found in taxon

Callyspongia siphonella

1 reference

stated in

Callyspongamide A, a new cytotoxic polyacetylenic amide from the Red Sea sponge Callyspongia fistularis

Identifiers

InChI

InChI=1S/C30H52O4/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/h9,20-25,31-33H,10-18H2,1-8H3/t20-,21-,22-,23-,24-,25-,28-,29-,30+/m1/s1

0 references

InChIKey

LVWWPNAIMBYRKG-RGITXCIPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LVWWPNAIMBYRKG-RGITXCIPSA-N

1 reference

(Q105158113)

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

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