C33
Summary
| Name: | 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3 |
| Synonyms: | 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPYL-,(1A,2A,3B,5Z,7E) |
| Formula: | C30 H50 O3 |
| Formal charge: | 0 |
| Formula weight: | 458.716 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,2S,3R,5Z,7E,14beta,17alpha)-2-propyl-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
| OpenEye OEToolkits | 1.5.0 | (1R,2S,3S,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-propyl-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC1CC(\C(=C)C(O)C1CCC)=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23 |
| InChI | InChI | 1.03 | InChI=1S/C30H50O3/c1-7-10-24-27(31)19-23(21(3)28(24)32)14-13-22-12-9-18-30(6)25(15-16-26(22)30)20(2)11-8-17-29(4,5)33/h13-14,20,24-28,31-33H,3,7-12,15-19H2,1-2,4-6H3/b22-13+,23-14-/t20-,24+,25-,26+,27-,28-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | GMZWKFJQHMQHAO-FMIFKYABSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H]1[C@H](O)CC(=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 | 3.385 | CCC[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 | 1.7.5 | CCC[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 | 1.7.5 | CCCC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)O |
