U5W
Summary
Name: | 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3 |
Synonyms: | (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Formula: | C28 H42 O3 |
Formal charge: | 0 |
Formula weight: | 426.631 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C28H42O3/c1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31/h8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3/b20-8+,21-9-/t22-,23+,24+,27+/m1/s1 |
InChIKey | InChI | 1.03 | WFPGMTGDYDCQLS-LMQQRSCXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)CCCC1(CC1)C2=CC[C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C@H](O)C/4=C |
SMILES | CACTVS | 3.385 | CC(C)(O)CCCC1(CC1)C2=CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CC=C2C4(CC4)CCCC(C)(C)O |