WUX
2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
| Created: | 2023-05-22 |
| Last modified: | 2024-05-01 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 93 |
| Chiral Atom Count | 10 |
| Bond Count | 97 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid |
| Systematic Name (OpenEye OEToolkits) | 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid |
| Formula | C33 H54 O6 |
| Molecular Weight | 546.778 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[CH]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4C(CCCC5CCCC5)C(=O)O)OC(=O)C)C)O)C |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4[C@@H]([C@H](C[C@]34C)OC(C)=O)[C@H](CCCC5CCCC5)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]4[C@@]3(C[C@@H](C4C(CCCC5CCCC5)C(=O)O)OC(=O)C)C)O)C |
| InChI | InChI | 1.06 | InChI=1S/C33H54O6/c1-19-23-13-16-32(4)29(31(23,3)15-14-25(19)35)26(36)17-24-28(27(39-20(2)34)18-33(24,32)5)22(30(37)38)12-8-11-21-9-6-7-10-21/h19,21-29,35-36H,6-18H2,1-5H3,(H,37,38)/t19-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1 |
| InChIKey | InChI | 1.06 | HKTRXHLPFUKYDU-VDIKIJNFSA-N |
