A1JD7
Summary
| Name: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},2~{R})-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| Formula: | C30 H47 B O4 |
| Formal charge: | 0 |
| Formula weight: | 482.503 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-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},2~{R})-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H47BO4/c1-20(10-9-17-31-34-28(3,4)29(5,6)35-31)25-14-15-26-22(11-8-16-30(25,26)7)12-13-23-18-24(32)19-27(33)21(23)2/h9,12-13,17,20,24-27,32-33H,2,8,10-11,14-16,18-19H2,1,3-7H3/b17-9+,22-12+,23-13-/t20-,24-,25-,26+,27+,30-/m1/s1 |
| InChIKey | InChI | 1.06 | NTBFEAROXFZLHI-RBCKDSHYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C\C=C\B1OC(C)(C)C(C)(C)O1)[C@H]2CC[C@H]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O)C4=C |
| SMILES | CACTVS | 3.385 | C[CH](CC=CB1OC(C)(C)C(C)(C)O1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1(OC(C(O1)(C)C)(C)C)/C=C/C[C@@H](C)[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 | 2.0.7 | B1(OC(C(O1)(C)C)(C)C)C=CCC(C)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C |
