(Q105033940)

English

[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-14-yl] hydrogen sulfate

group of stereoisomers with the chemical formula C₃₃H₅₂O₁₂S

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Statements

instance of

group of stereoisomers

0 references

1 reference

672.317948104 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₅₂O₁₂S

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canonical SMILES

O=S(=O)(O)OC1CC(O)CC2=CCC3C(CCC4(C)C5C(=C(OC5CC34)CCC(C)COC6OC(CO)C(O)C(O)C6O)C)C21C

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isomeric SMILES

CC1=C(CCC(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](OS(=O)(=O)O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12

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found in taxon

Nolina microcarpa

1 reference

stated in

Steroids of the spirostan and furostan series from nolina microcarpa III. Structure of nolinofurosides G and H

Identifiers

InChI

InChI=1S/C33H52O12S/c1-16(15-42-31-30(38)29(37)28(36)25(14-34)44-31)5-8-23-17(2)27-24(43-23)13-22-20-7-6-18-11-19(35)12-26(45-46(39,40)41)33(18,4)21(20)9-10-32(22,27)3/h6,16,19-22,24-31,34-38H,5,7-15H2,1-4H3,(H,39,40,41)/t16?,19-,20-,21+,22+,24+,25-,26-,27+,28-,29+,30-,31-,32+,33+/m1/s1

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InChIKey

HUNOAXWNDCGLMR-DSXYYFSWSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HUNOAXWNDCGLMR-DSXYYFSWSA-N

1 reference

(Q105033940)

[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-14-yl] hydrogen sulfate

Statements

Identifiers

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