betulin di(3-carboxybutanoate) (Q27133929)

betulin diester (English)

7 October 2016

chemical formula

C₄₀H₆₂O₈

1 reference

betulin diester (English)

7 October 2016

canonical SMILES

CC(CC(=O)OCC12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)C(=O)O)C)C(=C)C)C(=O)O

1 reference

betulin diester (English)

7 October 2016

isomeric SMILES

CC(CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)C(=O)O)C)C(=C)C)C(=O)O

1 reference

betulin diester (English)

InChI=1S/C40H62O8/c1-23(2)26-12-17-40(22-47-31(41)20-24(3)34(43)44)19-18-38(8)27(33(26)40)10-11-29-37(7)15-14-30(48-32(42)21-25(4)35(45)46)36(5,6)28(37)13-16-39(29,38)9/h24-30,33H,1,10-22H2,2-9H3,(H,43,44)(H,45,46)/t24?,25?,26-,27+,28-,29+,30-,33+,37-,38+,39+,40+/m0/s1

7 October 2016

Identifiers

InChI

1 reference

betulin diester (English)

WFCWZNNEFSCJLR-KPSWSAGWSA-N

7 October 2016

InChIKey

2 references

betulin diester (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

4,4'-[(3beta)-Lup-20(29)-ene-3,28-diylbis(oxy)]bis(2-methyl-4-oxobutanoic acid) (English)

7 October 2016

2 references

betulin diester (English)

matched by identifier from

7 October 2016

InChIKey

WFCWZNNEFSCJLR-KPSWSAGWSA-N

ChEBI ID

65486

mapping relation type

2 references

betulin di(3-carboxybutanoate) (English)