TUV
概要
表記: | vamorolone |
別名: | (8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione |
組成式: | C22 H28 O4 |
電荷: | 0 |
化学式量: | 356.455 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 | (8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione |
OpenEye OEToolkits | 2.0.7 | (8~{S},10~{S},13~{S},14~{R},16~{R},17~{R})-10,13,16-trimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-7,8,12,14,15,16-hexahydro-6~{H}-cyclopenta[a]phenanthren-3-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 | C12(C)C=CC(=O)C=C1CCC4C2=CCC3(C)C(C(CO)=O)(C(CC34)C)O |
InChI | InChI | 1.03 | InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18-,20+,21+,22+/m1/s1 |
InChIKey | InChI | 1.03 | ZYTXTXAMMDTYDQ-YDOWFDMNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO |
SMILES | CACTVS | 3.385 | C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)C3=CC[C]2(C)[C]1(O)C(=O)CO |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CO)O)C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CO)O)C)C |