MC9
Summary
Name: | CALCIPOTRIOL |
Synonyms: | (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,7,10,22-TETRAENE-1,3,24-TRIOL 1-ALPHA,24S-(OH)2-22-ENE-26,27-DEHYDROVITAMIN D3 |
Formula: | C27 H40 O3 |
Formal charge: | 0 |
Formula weight: | 412.605 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (1S,3R,5Z,7E,14beta,17alpha,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol |
OpenEye OEToolkits | 1.5.0 | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxy-pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | OC4C(=C)/C(=C\C=C2/CCCC3(C)C(C(/C=C/C(O)C1CC1)C)CCC23)CC(O)C4 |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C |
SMILES | CACTVS | 3.341 | C[CH](C=C[CH](O)C1CC1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](\C=C\[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C |
InChI | InChI | 1.03 | InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1 |
InChIKey | InChI | 1.03 | LWQQLNNNIPYSNX-UROSTWAQSA-N |