WOZ
概要
表記: | (6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one |
組成式: | C27 H24 O7 |
電荷: | 0 |
化学式量: | 460.475 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1cc(O)cc2OC3(C)Cc4cc5c(c(O)c4C(O3)c21)C(=O)c1c(cc(O)cc1O)C5(C)C |
InChI | InChI | 1.06 | InChI=1S/C27H24O7/c1-11-5-13(28)9-18-19(11)25-20-12(10-27(4,33-18)34-25)6-15-22(23(20)31)24(32)21-16(26(15,2)3)7-14(29)8-17(21)30/h5-9,25,28-31H,10H2,1-4H3/t25-,27-/m0/s1 |
InChIKey | InChI | 1.06 | MDUGEFRGUDVHQH-BDYUSTAISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(O)cc2O[C@]3(C)Cc4cc5c(c(O)c4[C@@H](O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C |
SMILES | CACTVS | 3.385 | Cc1cc(O)cc2O[C]3(C)Cc4cc5c(c(O)c4[CH](O3)c12)C(=O)c6c(O)cc(O)cc6C5(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc2c1[C@H]3c4c(cc5c(c4O)C(=O)c6c(cc(cc6O)O)C5(C)C)C[C@@](O2)(O3)C)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc2c1C3c4c(cc5c(c4O)C(=O)c6c(cc(cc6O)O)C5(C)C)CC(O2)(O3)C)O |