A1EL9
Summary
| Name: | (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]butanoic acid |
| Formula: | C33 H46 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 550.729 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H46N2O5/c1-8-22(27(38)39)34-28(40)35-30(4)13-11-29(3)12-15-32(6)24-10-9-20-19(2)26(37)23(36)17-21(20)31(24,5)14-16-33(32,7)25(29)18-30/h9-10,17,22,25,37H,8,11-16,18H2,1-7H3,(H,38,39)(H2,34,35,40)/t22?,25?,29-,30-,31+,32-,33+/m1/s1 |
| InChIKey | InChI | 1.06 | PMMICXSXMUCBMJ-XSZYYSLISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](NC(=O)N[C]1(C)CC[C]2(C)CC[C]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C]4(C)CC[C]3(C)[CH]2C1)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](C(=O)O)NC(=O)N[C@@]1(CC[C@@]2(CC[C@@]3(C4=CC=C5C(=C(C(=O)C=C5[C@@]4(CC[C@]3([C@@H]2C1)C)C)O)C)C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C(=O)O)NC(=O)NC1(CCC2(CCC3(C4=CC=C5C(=C(C(=O)C=C5C4(CCC3(C2C1)C)C)O)C)C)C)C |
