GM4
Summary
| Name: | (2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol |
| Formula: | C19 H27 N O |
| Formal charge: | 0 |
| Formula weight: | 285.424 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol |
| OpenEye OEToolkits | 2.0.6 | (1~{S},9~{S},13~{S})-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C)C2(c3c(CC1N(CC2)C[C@H]=C(C)C)ccc(c3)O)C |
| InChI | InChI | 1.03 | InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1 |
| InChIKey | InChI | 1.03 | VOKSWYLNZZRQPF-CCKFTAQKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C |
| SMILES | CACTVS | 3.385 | C[CH]1[CH]2Cc3ccc(O)cc3[C]1(C)CCN2CC=C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1[C@@H]2Cc3ccc(cc3[C@]1(CCN2CC=C(C)C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C2Cc3ccc(cc3C1(CCN2CC=C(C)C)C)O |
