(Q105138288)

English

[(5aS,10bR)-5a,10b-dimethyl-3-[(1S,3S,6R,7S,10S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate

group of stereoisomers with the chemical formula C₃₆H₅₄O₉S₂

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instance of

group of stereoisomers

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subclass of

[(5aS,10bR)-5a,10b-dimethyl-3-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1H,2H,3H,3aH,4H,5H,10H,10aH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

1 reference

based on heuristic

inferred from SMILES

mass

694.320925308 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₅₄O₉S₂

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canonical SMILES

O=S(=O)(O)OC1=CC=C(OS(=O)(=O)O)C2=C1CC3C2(C)CCC4C(CCC43C)C5(C)CCC6OC7(C)CCCC(C)(C)C7CCC65C

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isomeric SMILES

CC1(C)CCC[C@]2(C)O[C@H]3CC[C@](C)(C4CC[C@]5(C)C4CC[C@]4(C)c6c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c6CC45)[C@]3(C)CC[C@@H]12

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found in taxon

Haliclona toxia

2 references

stated in

Toxicols A-C and toxiusol - new bioactive hexaprenoid hydroquinones from Toxiclona toxius

stated in

Hexaprenoid hydroquinones, novel inhibitors of the reverse transcriptase of human immunodeficiency virus type 1.

Identifiers

InChI

InChI=1S/C36H54O9S2/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(43-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(44-46(37,38)39)9-10-26(30(22)33)45-47(40,41)42/h9-10,23-24,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42)/t23?,24?,27-,28?,29-,32+,33-,34+,35+,36-/m0/s1

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InChIKey

KBJNRFNNBMDFFK-QTSLJKQXSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KBJNRFNNBMDFFK-QTSLJKQXSA-N

1 reference

(Q105138288)

[(5aS,10bR)-5a,10b-dimethyl-3-[(1S,3S,6R,7S,10S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-6-sulfooxy-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluoren-9-yl] hydrogen sulfate

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Identifiers

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