C3O
Summary
| Name: | 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3 |
| Synonyms: | 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPOXY-,(1A,2A,3B,5Z,7E) |
| Formula: | C30 H50 O4 |
| Formal charge: | 0 |
| Formula weight: | 474.716 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2S,3R,5Z,7E,14beta,17alpha)-2-propoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
| OpenEye OEToolkits | 1.5.0 | (1R,2S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-propoxy-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(CCC)C3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCO[C@H]1[C@H](O)C\C(=C\C=C\2CCC[C@]3(C)[C@H](CC[C@@H]\23)[C@H](C)CCCC(C)(C)O)C(=C)[C@H]1O |
| SMILES | CACTVS | 3.341 | CCCO[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH](CC[CH]23)[CH](C)CCCC(C)(C)O)C(=C)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCO[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCOC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H50O4/c1-7-18-34-28-26(31)19-23(21(3)27(28)32)13-12-22-11-9-17-30(6)24(14-15-25(22)30)20(2)10-8-16-29(4,5)33/h12-13,20,24-28,31-33H,3,7-11,14-19H2,1-2,4-6H3/b22-12+,23-13-/t20-,24-,25+,26-,27-,28+,30-/m1/s1 |
| InChIKey | InChI | 1.03 | DSWDAXGEZVIPHP-BRDKTQIRSA-N |
