WAA
Summary
| Name: | (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid |
| Synonyms: | N-Abietoyl-L-Tryptophan |
| Formula: | C31 H40 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 488.661 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[(1~{R},4~{a}~{R},4~{b}~{R},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H40N2O3/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/h5-6,8-9,11,16,18-19,24,26-27,32H,7,10,12-15,17H2,1-4H3,(H,33,36)(H,34,35)/t24-,26-,27+,30+,31+/m0/s1 |
| InChIKey | InChI | 1.03 | OJEFOZMIUSTGFI-JXNLRDJHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)[C@H]2CC1 |
| SMILES | CACTVS | 3.385 | CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(O)=O)[CH]2CC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C |
