(22S)-1alpha,25-dihydroxy-22-methoxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3

Properties Image MNX_ID MNXM30666 reference lipidmapsM:LMST03020453 formula C30H46O4 global charge 0 mol weight 470.694 InChIKey GUSFLJALBCPIGE-ULRJMMBRSA-N InChI InChI=1S/C30H46O4/c1-7-30(33,8-2)17-15-28(34-6)21(4)25-13-14-26-22(10-9-16-29(25,26)5)11-12-23-18-24(31)19-27(32)20(23)3/h11-12,21,24-28,31-33H,3,7-10,13-14,16,18-19H2,1-2,4-6H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-,29-/m1/s1 SMILES C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@@H](C#CC(O)(CC)CC)OC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MNX internals InChI (mnx) InChI=1/C30H46O4/c1-7-30(33,8-2)17-15-28(34-6)21(4)25-13-14-26-22(10-9-16-29(25,26)5)11-12-23-18-24(31)19-27(32)20(23)3/h11-12,21,24-28,31-33H,3,7-10,13-14,16,18-19H2,1-2,4-6H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-,29-/m1/s1 SMILES (mnx) [CH3:1][CH2:7][C:30]([CH2:8][CH3:2])([C:17]#[C:15][C@H:28]([C@H:21]([CH3:4])[C@H:25]1[CH2:13][CH2:14][C@H:26]2/[C:22](=[CH:11]/[CH:12]=[C:23]3/[CH2:18][C@@H:24]([OH:31])[CH2:19][C@H:27]([OH:32])[C:20]3=[CH2:3])[CH2:10][CH2:9][CH2:16][C@:29]12[CH3:5])[O:34][CH3:6])[OH:33]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0