C5R
Summary
| Name: | (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid |
| Synonyms: | N-Dehydroabietoyl-L-Tryptophan |
| Formula: | C31 H38 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 486.645 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[(1~{R},4~{a}~{S},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,9,10,10~{a}-hexahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H38N2O3/c1-19(2)20-10-12-24-21(16-20)11-13-27-30(24,3)14-7-15-31(27,4)29(36)33-26(28(34)35)17-22-18-32-25-9-6-5-8-23(22)25/h5-6,8-10,12,16,18-19,26-27,32H,7,11,13-15,17H2,1-4H3,(H,33,36)(H,34,35)/t26-,27+,30+,31+/m0/s1 |
| InChIKey | InChI | 1.03 | WYAQKAIGBDDJPR-QKOWHPQASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)c1 |
| SMILES | CACTVS | 3.385 | CC(C)c1ccc2c(CC[CH]3[C](C)(CCC[C]23C)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1ccc2c(c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1ccc2c(c1)CCC3C2(CCCC3(C)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C |
