(Q104977521)

English

[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-17-[(2R)-5,6,6,7-tetramethyloct-7-en-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate

group of stereoisomers with the chemical formula C₃₂H₅₄O₁₃S₃

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

742.272654788 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₄O₁₃S₃

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canonical SMILES

O=S(=O)(O)OC1CC2(C3=CCC4(C)C(CCC4(C)C3CC(OS(=O)(=O)O)C2C(O)C1OS(=O)(=O)O)C(C)CCC(C)C(C(=C)C)(C)C)C

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isomeric SMILES

C=C(C)C(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)C3=CC[C@]12C

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found in taxon

Spheciospongia

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stated in

Spheciosterol sulfates, PKCzeta inhibitors from a philippine sponge Spheciospongia sp.

Identifiers

InChI

InChI=1S/C32H54O13S3/c1-18(2)29(5,6)20(4)11-10-19(3)21-12-14-32(9)23-16-24(43-46(34,35)36)26-27(33)28(45-48(40,41)42)25(44-47(37,38)39)17-30(26,7)22(23)13-15-31(21,32)8/h13,19-21,23-28,33H,1,10-12,14-17H2,2-9H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)/t19-,20?,21-,23-,24+,25+,26+,27-,28-,30-,31-,32+/m1/s1

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InChIKey

DETNYAODLCRBJF-PJLURTLWSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DETNYAODLCRBJF-PJLURTLWSA-N

1 reference

(Q104977521)

[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-17-[(2R)-5,6,6,7-tetramethyloct-7-en-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate

Statements

Identifiers

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