(Q27137619)

halisulfate 1 (English)

sodium(2R,3R,Z)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)non-7-en-2-yl sulfate

7 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₁H₄₇NaO₆S

1 reference

halisulfate 1 (English)

7 October 2016

canonical SMILES

CC1=CCC2C(CCCC2(C1CC(C(C)CCCC(=CCC3=C(C=CC(=C3)O)O)C)OS(=O)(=O)[O-])C)(C)C.[Na+]

1 reference

halisulfate 1 (English)

7 October 2016

isomeric SMILES

CC1=CC[C@@H]2[C@@]([C@H]1C[C@H]([C@H](C)CCC/C(=C/CC3=C(C=CC(=C3)O)O)/C)OS(=O)(=O)[O-])(CCCC2(C)C)C.[Na+]

1 reference

halisulfate 1 (English)

InChI=1S/C31H48O6S.Na/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36);/q;+1/p-1/b21-11+;/t23-,26+,28-,29+,31-;/m1./s1

7 October 2016

Identifiers

InChI

1 reference

halisulfate 1 (English)

MWESFEYZPAHLCJ-NHDYRKAGSA-M

7 October 2016

InChIKey

2 references

halisulfate 1 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

coscinosulfate (English)

7 October 2016

1 reference

Sodium (2R,3R,7E)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-7-nonen-2-yl sulfate (English)

7 October 2016

1 reference