8D0
Summary
| Name: | (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol |
| Formula: | C26 H39 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 445.658 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H39NO3S/c1-25(2,11-7-5-6-8-12-27-17-31)19-14-22(29)24-20-13-18(16-28)9-10-21(20)26(3,4)30-23(24)15-19/h14-15,18,20-21,28-29H,5-13,16H2,1-4H3/t18-,20-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | JCIYJYHFBBXSBF-HMXCVIKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CCCCCCN=C=S)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1 |
| SMILES | CACTVS | 3.385 | CC(C)(CCCCCCN=C=S)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C |
