LC2
概要
表記: | N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide |
別名: | Lankacidin C |
組成式: | C25 H33 N O7 |
電荷: | 0 |
化学式量: | 459.532 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 11.02 | N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide |
OpenEye OEToolkits | 1.6.1 | N-[(1R,3S,4E,6E,9S,10E,12E,14R,15S,17R)-3,9-dihydroxy-6,12,15,17-tetramethyl-16,19-dioxo-18-oxabicyclo[13.2.2]nonadeca-4,6,10,12-tetraen-14-yl]-2-oxo-propanamide |
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 | 11.02 | O=C(C(=O)NC2C=C(C=CC(O)CC=C(C=CC(O)CC1OC(=O)C2(C(=O)C1C)C)C)C)C |
SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H]1[C@H]2C[C@H](O)/C=C/C(=C/C[C@H](O)/C=C/C(=C/[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O)C)C |
SMILES | CACTVS | 3.352 | C[CH]1[CH]2C[CH](O)C=CC(=CC[CH](O)C=CC(=C[CH](NC(=O)C(C)=O)[C](C)(C(=O)O2)C1=O)C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)O)/C)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CC1C2CC(C=CC(=CCC(C=CC(=CC(C(C1=O)(C(=O)O2)C)NC(=O)C(=O)C)C)O)C)O |
InChI | InChI | 1.03 | InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1 |
InChIKey | InChI | 1.03 | ATDILMLBOZKFGI-JUTMVFGESA-N |