(Q104977236)

English

[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3-disulfooxy-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 C₃₁H₅₂O₁₃S₃

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

728.257004724 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₅₂O₁₃S₃

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canonical SMILES

O=S(=O)(O)OC1CC2C(=CCC3(C)C(CCC23C)C(C)CCC(C(=C)C)C(C)C)C4(C)CC(OS(=O)(=O)O)C(OS(=O)(=O)O)C(O)C14

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isomeric SMILES

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)C(C)C

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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/C31H52O13S3/c1-17(2)20(18(3)4)10-9-19(5)21-11-13-31(8)23-15-24(42-45(33,34)35)26-27(32)28(44-47(39,40)41)25(43-46(36,37)38)16-29(26,6)22(23)12-14-30(21,31)7/h12,18-21,23-28,32H,1,9-11,13-16H2,2-8H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/t19-,20?,21-,23-,24+,25+,26+,27-,28-,29-,30-,31+/m1/s1

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InChIKey

DEHSPKKILBQXSX-UDHZJFQKSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DEHSPKKILBQXSX-UDHZJFQKSA-N

1 reference

(Q104977236)

[(2S,3S,4R,5R,6S,8S,10S,13R,14S,17R)-4-hydroxy-10,13,14-trimethyl-17-[(2R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3-disulfooxy-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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