A1JOP
Summary
| Name: | (4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-6-[2-(4~{H}-imidazol-5-yl)ethylamino]-10,13-dimethyl-3,5-bis(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Formula: | C29 H47 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 501.701 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-6-[2-(4~{H}-imidazol-5-yl)ethylamino]-10,13-dimethyl-3,5-bis(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H47N3O4/c1-18(4-7-26(34)35)22-5-6-23-21-14-25(31-13-10-19-16-30-17-32-19)29(36)15-20(33)8-12-28(29,3)24(21)9-11-27(22,23)2/h17-18,20-25,31,33,36H,4-16H2,1-3H3,(H,34,35)/t18-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | GTOGBZHDDNMJNU-NZSBQQPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](NCCC4=NC=NC4)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.385 | C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3C[CH](NCCC4=NC=NC4)[C]5(O)C[CH](O)CC[C]5(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)NCCC5=NC=NC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)NCCC5=NC=NC5)C |
