8T5
Summary
| Name: | (1~{S},4~{S},7~{R},10~{R})-14-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic acid |
| Formula: | C36 H42 Cl N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 692.201 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{S},4~{S},7~{R},10~{R})-14-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H42ClN5O7/c1-21(43)38-27(20-23-6-2-3-8-26(23)37)31(44)40-19-5-16-36(40)17-15-25-11-13-28(42(25)35(36)49)32(45)39-18-4-7-22-9-10-24-12-14-29(34(47)48)41(24)33(46)30(22)39/h2-3,6,8-10,15,17,22,24-25,27-30H,4-5,7,11-14,16,18-20H2,1H3,(H,38,43)(H,47,48)/t22-,24+,25+,27+,28+,29+,30+,36-/m1/s1 |
| InChIKey | InChI | 1.03 | AUFUXWKTWJYSIS-IRUNZWHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CCC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CCC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CCC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)O)C=C6 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCCC6C5C(=O)N7C(CCC7C(=O)O)C=C6 |
