(Q105019548)

English

GTVSVDCHAGXXEC-LFEOZRDMSA-N

group of stereoisomers with the chemical formula C₅₈H₈₈O₁₁S

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Statements

group of stereoisomers

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chemical compound

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992.604734636 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₅₈H₈₈O₁₁S

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canonical SMILES

O=S(=O)(O)OC1CC2=C(CCC3(C)C2CCC3C(C)C4OC(C(=C)CC(C4)C(O)(C)C)CCC(C)C5CCC6C7=C(CCC65C)C89C(=CC7)C(C)(C)C(OC8)C(O)C9)C%10%11COC(O)(C(O)C%10)C(C)(C)C1%11

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isomeric SMILES

C=C1C[C@@H](C(C)(C)O)C[C@H]([C@@H](C)[C@H]2CC[C@H]3C4=C(CC[C@@]32C)[C@@]23CO[C@@](O)([C@@H](O)C2)C(C)(C)C3[C@@H](OS(=O)(=O)O)C4)O[C@H]1CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]12CO[C@@H]([C@@H](O)C1)C(C)(C)C2=CC3

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1 reference

Isolation and structural elucidation of the crellastatins I-M: cytotoxic bis-steroid derivatives from the vanuatu marine sponge Crella sp

1 reference

Isolation and structural elucidation of the crellastatins I-M: cytotoxic bis-steroid derivatives from the vanuatu marine sponge Crella sp

Identifiers

InChI=1S/C58H88O11S/c1-31(37-14-16-39-35-13-19-47-51(4,5)50-43(59)27-56(47,29-66-50)41(35)20-22-54(37,39)10)12-18-44-32(2)24-34(53(8,9)61)25-45(68-44)33(3)38-15-17-40-36-26-46(69-70(63,64)65)49-52(6,7)58(62)48(60)28-57(49,30-67-58)42(36)21-23-55(38,40)11/h19,31,33-34,37-40,43-46,48-50,59-62H,2,12-18,20-30H2,1,3-11H3,(H,63,64,65)/t31-,33+,34-,37-,38-,39+,40+,43+,44+,45-,46+,48+,49?,50+,54-,55-,56+,57+,58+/m1/s1

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GTVSVDCHAGXXEC-LFEOZRDMSA-N

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2 references

15 September 2022

matched by identifier from

GTVSVDCHAGXXEC-LFEOZRDMSA-N

UniChem compound ID

1 reference

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