RJC
Summary
| Name: | 1-[(3R)-3-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3-(phenylsulfonyl)urea |
| Formula: | C32 H49 F N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 592.805 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(3~{R})-3-[(3~{R},4~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-6-ethyl-4-fluoranyl-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]butyl]-3-(phenylsulfonyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H49FN2O5S/c1-5-21-27-28(33)25(36)14-17-32(27,4)24-13-16-31(3)22(11-12-23(31)26(24)29(21)37)19(2)15-18-34-30(38)35-41(39,40)20-9-7-6-8-10-20/h6-10,19,21-29,36-37H,5,11-18H2,1-4H3,(H2,34,35,38)/t19-,21-,22-,23+,24+,25-,26+,27-,28+,29-,31-,32-/m1/s1 |
| InChIKey | InChI | 1.06 | QVNPKOJFMSHZPJ-PTJGPXMYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCNC(=O)N[S](=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]5(C)CC[C@@H](O)[C@H](F)[C@@H]15 |
| SMILES | CACTVS | 3.385 | CC[CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCNC(=O)N[S](=O)(=O)c4ccccc4)[C]3(C)CC[CH]2[C]5(C)CC[CH](O)[CH](F)[CH]15 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1[C@@H]2[C@H]([C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCNC(=O)NS(=O)(=O)c5ccccc5)C)C)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C2C(C(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCNC(=O)NS(=O)(=O)c5ccccc5)C)C)O)F |
