O1C
Summary
| Name: | 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3 |
| Synonyms: | 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPYL)-,(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 | (1S,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropyl)-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]-2-(3-hydroxypropyl)-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC1CC(\C(=C)C(O)C1CCCO)=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](CCCO)[C@H](O)C/3=C |
| SMILES | CACTVS | 3.341 | C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCCO)[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)CCCO)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCCO)O)C |
| InChI | InChI | 1.03 | InChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h12-13,20,24-28,31-34H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24+,25-,26+,27-,28-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | QOVWEUHJARWCDV-RQSRSJTKSA-N |
