(3S,3ar,4S,6S,6ar,7S,8S,9bs)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate (Q27452086)

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-3a,4-bis(butyryloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate (English)

19 October 2016

chemical formula

C₃₈H₅₆O₁₃

1 reference

stated in

RCSB protein data bank

PDB ligand ID

1HT

16 February 2021

canonical SMILES

CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)OC(=O)CCC

1 reference

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-3a,4-bis(butyryloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate (English)

19 October 2016

isomeric SMILES

CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)OC(=O)CCC

1 reference

stated in

RCSB protein data bank

PDB ligand ID

1HT

InChI=1S/C38H56O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h13,25,30-33,45H,10-12,14-21H2,1-9H3/t25-,30+,31-,32-,33-,36-,37+,38+/m0/s1

16 February 2021

Identifiers

InChI

1 reference

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-3a,4-bis(butyryloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate (English)

ARWTVHVQANENHV-XDRCOMTCSA-N

19 October 2016

InChIKey

1 reference

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-3a,4-bis(butyryloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate (English)

19 October 2016

1 reference

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-3a,4-bis(butyryloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate (English)