(Q105031040)

English

(5aR,6R,7S,9aR)-6-[(2Z)-2-[(1R,3aR,6R,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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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instance of

type of chemical entity

0 references

subclass of

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

1 reference

based on heuristic

inferred from SMILES

(5aR,6R,7S,9aR)-6-{2-[(1R,3aR,5Z,8aR)-1,4,4,6-tetramethyl-1-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2H-azulen-5-ylidene]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-1-benzoxepin-3-one

1 reference

based on heuristic

inferred from SMILES

mass

620.42881888 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(5aR,6R,7S,9aR)-6-[(2Z)-2-[(1R,3aR,6S,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₆H₆₀O₈

0 references

canonical SMILES

O=C1CCC2(C)C(OC1(C)C)CCC(O)(C)C2CC=C3C(C)CCC4C(CCC4(OC5OC(C)C(O)C(O)C5O)C)C3(C)C

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isomeric SMILES

C[C@@H]1O[C@@H](O[C@]2(C)CC[C@@H]3[C@H]2CC[C@@H](C)/C(=C/C[C@H]2[C@@](C)(O)CC[C@H]4OC(C)(C)C(=O)CC[C@@]42C)C3(C)C)[C@H](O)[C@H](O)[C@H]1O

0 references

found in taxon

Callyspongia siphonella

1 reference

stated in

New triterpenoids from the Red Sea sponge Siphonochalina siphonella

Identifiers

InChI

InChI=1S/C36H60O8/c1-20-10-11-24-23(14-19-36(24,9)44-31-30(40)29(39)28(38)21(2)42-31)32(3,4)22(20)12-13-25-34(7)17-15-26(37)33(5,6)43-27(34)16-18-35(25,8)41/h12,20-21,23-25,27-31,38-41H,10-11,13-19H2,1-9H3/b22-12-/t20-,21+,23-,24-,25-,27-,28+,29-,30-,31+,34-,35+,36-/m1/s1

0 references

InChIKey

HNSOBKBOFOVHBX-QFGLVIAYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HNSOBKBOFOVHBX-QFGLVIAYSA-N

(Q105031040)

(5aR,6R,7S,9aR)-6-[(2Z)-2-[(1R,3aR,6R,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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

Statements

Identifiers

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