(Q105149224)

English

2-[[(1R,2R,4aR,8aS)-4a-[2-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]benzene-1,4-disulfonic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

chemical compound

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mass

646.336181448 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₅₄O₆S₂

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canonical SMILES

O=S(=O)(O)C1=CC=C(C(=C1)CC2(C)C(C)CCC3(C(=C)CCCC32)CCC4(C)C5C(=CCC4C)C(C)(C)CCC5)S(=O)(=O)O

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isomeric SMILES

C=C1CCC[C@@H]2[C@]1(CC[C@]1(C)[C@@H](C)CC=C3[C@H]1CCCC3(C)C)CC[C@@H](C)[C@@]2(C)Cc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O

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found in taxon

Callyspongia

1 reference

stated in

Akaterpin, a novel bioactive triterpene from the marine sponge Callyspongia sp.

Identifiers

InChI

InChI=1S/C36H54O6S2/c1-24-13-15-29-30(11-9-18-33(29,4)5)34(24,6)20-21-36-19-17-25(2)35(7,32(36)12-8-10-26(36)3)23-27-22-28(43(37,38)39)14-16-31(27)44(40,41)42/h14-16,22,24-25,30,32H,3,8-13,17-21,23H2,1-2,4-7H3,(H,37,38,39)(H,40,41,42)/t24-,25+,30+,32-,34+,35+,36-/m0/s1

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InChIKey

LBFAASFPBCWTAH-HTOCQMAZSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LBFAASFPBCWTAH-HTOCQMAZSA-N

1 reference

(Q105149224)

2-[[(1R,2R,4aR,8aS)-4a-[2-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]benzene-1,4-disulfonic acid

Statements

Identifiers

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