7CF
Summary
| Name: | [3,5-bis(chloranyl)phenyl]methyl (3~{R})-3-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pyrrolidine-1-carboxylate |
| Formula: | C36 H52 Cl2 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 663.714 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [3,5-bis(chloranyl)phenyl]methyl (3~{R})-3-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pyrrolidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H52Cl2N2O5/c1-21(4-7-32(43)39-26-10-13-40(19-26)34(44)45-20-22-14-24(37)18-25(38)15-22)28-5-6-29-33-30(9-12-36(28,29)3)35(2)11-8-27(41)16-23(35)17-31(33)42/h14-15,18,21,23,26-31,33,41-42H,4-13,16-17,19-20H2,1-3H3,(H,39,43)/t21-,23+,26-,27-,28-,29+,30+,31+,33+,35+,36-/m1/s1 |
| InChIKey | InChI | 1.03 | ZEXNABOXYLWWLJ-WGEHOESMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc2cc(Cl)cc(Cl)c2)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C |
| SMILES | CACTVS | 3.385 | C[CH](CCC(=O)N[CH]1CCN(C1)C(=O)OCc2cc(Cl)cc(Cl)c2)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc2cc(cc(c2)Cl)Cl)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CCC(=O)NC1CCN(C1)C(=O)OCc2cc(cc(c2)Cl)Cl)C3CCC4C3(CCC5C4C(CC6C5(CCC(C6)O)C)O)C |
