| 中文别名 | pre-Calcitriol PTAD Adduct (Mixture of Diastereomers) |
| 英文别名 | (4aR,6aR,7R,9aR,11S)-11-[(3S,5R)-3,5-Dihydroxy-2-methyl-1-cyclohexen-1-yl]-7-[(2R)-6-hydroxy-6-methyl-2-heptanyl]-6a-methyl-2-phenyl-5,6,6a,7,8,9,9a,11-octahydro-1H,4aH-cyclopenta[f][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H)-dione |
| CAS号 | 86307-44-0 |
| SMILES | CC1=C(C[C@H](C[C@@H]1O)O)[C@@H]2C=C3[C@@H]4CC[C@@H]([C@]4(CC[C@H]3n5n2c(=O)n(c5=O)c6ccccc6)C)[C@H](C)CCCC(C)(C)O |
| Inchi | InChI=1S/C35H49N3O5/c1-21(10-9-16-34(3,4)43)27-13-14-28-26-20-30(25-18-24(39)19-31(40)22(25)2)38-33(42)36(23-11-7-6-8-12-23)32(41)37(38)29(26)15-17-35(27,28)5/h6-8,11-12,20-21,24,27-31,39-40,43H,9-10,13-19H2,1-5H3/t21-,24-,27-,28+,29-,30+,31+,35-/m1/s1 |
| InchiKey | AYDPRRXRNSGAGP-ZBKKTSFSSA-N |
| 分子式 Formula | C35H49N3O5 |
| 分子量 Molecular Weight | 592 |
| 闪点 FP | 381.7±35.7 ℃ |
| 沸点 Boiling point | 707.5±70.0 ℃ at 760 mmHg |
| Polarizability极化度 | 65.9±0.5 10-24cm3 |
| 密度 Density | 1.3±0.1 g/cm3 |
| 蒸汽压 Vapor Pressure | 0.0±2.4 mmHg at 25℃ |
| 储藏条件 Storage conditions | storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years) |
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