6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloranyl-4-oxidanyl-phenyl)methylidene]pentyl]-5-(methoxymethyl)-2-oxidanyl-7,9-bis(oxidanylidene)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

Systemtic Name: 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloranyl-4-oxidanyl-phenyl)methylidene]pentyl]-5-(methoxymethyl)-2-oxidanyl-7,9-bis(oxidanylidene)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindol-8-yl]hexanoic acid Openeye Name: 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxy-phenyl)methylene]pentyl]-2-hydroxy-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid CAS Name: 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindol-8-yl]hexanoic acid IUPAC Name: 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid Traditional Name: 6-[(4R,6aR,9aS,9bR)-4-[(E)-4-(2-chloro-4-hydroxy-phenyl)-3-ethyl-but-3-enyl]-2-hydroxy-7,9-diketo-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindol-8-yl]hexanoic acid Formula: C30H39BClNO8 MolecularWeight: 587.89656

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=C(C=C(C=C4)O)Cl)CC)COC)C(=O)N(C3=O)CCCCCC(=O)O)O

Isomeric SMILES

B1(C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)CC/C(=C/C4=C(C=C(C=C4)O)Cl)/CC)COC)C(=O)N(C3=O)CCCCCC(=O)O)O

InChI

InChI=1S/C30H39BClNO8/c1-3-18(13-19-9-10-21(34)15-24(19)32)8-11-25-27-20(17-40-2)14-22-28(23(27)16-31(39)41-25)30(38)33(29(22)37)12-6-4-5-7-26(35)36/h9-10,13,15,22-23,25,28,34,39H,3-8,11-12,14,16-17H2,1-2H3,(H,35,36)/b18-13+/t22-,23+,25-,28-/m1/s1