K0H
Summary
| Name: | methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(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-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoate |
| Formula: | C36 H44 Cl N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 694.217 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(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-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H44ClN5O7/c1-4-25-11-10-23-15-19-39(31(23)34(47)40(25)21-30(44)49-3)33(46)29-13-12-26-14-17-36(35(48)42(26)29)16-7-18-41(36)32(45)28(38-22(2)43)20-24-8-5-6-9-27(24)37/h5-6,8-11,14,17,23,25-26,28-29,31H,4,7,12-13,15-16,18-21H2,1-3H3,(H,38,43)/t23-,25+,26-,28-,29-,31-,36+/m0/s1 |
| InChIKey | InChI | 1.03 | VSCCVWMHHYBOGJ-WZYZTGQKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=O)OC)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34 |
| SMILES | CACTVS | 3.385 | CC[CH]1C=C[CH]2CCN([CH]2C(=O)N1CC(=O)OC)C(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(=O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=O)OC)C(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C=CC2CCN(C2C(=O)N1CC(=O)OC)C(=O)C3CCC4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=O)C)C=C4 |
