GR3
Summary
| Name: | 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID |
| Formula: | C32 H46 O7 |
| Formal charge: | 0 |
| Formula weight: | 542.703 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3alpha,5beta,14beta,16alpha,17alpha)-3-(acetyloxy)-16-hydroxy-21,23-dioxolanosta-7,24-dien-28-oic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,4S,5R,9R,10R,13S,14S,16S,17S)-3-acetyloxy-16-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-1,4-dioxo-hept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(\C=C(/C)C)CC(C=O)C4C3(CCC1C(=CCC2C1(C)CCC(OC(=O)C)C2(C(=O)O)C)C3(C)CC4O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)=CC(=O)C[C@@H](C=O)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)C(O)=O)[C@H]3CC[C@@]12C |
| SMILES | CACTVS | 3.341 | CC(C)=CC(=O)C[CH](C=O)[CH]1[CH](O)C[C]2(C)C3=CC[CH]4[C](C)(CC[CH](OC(C)=O)[C]4(C)C(O)=O)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=CC(=O)C[C@@H](C=O)[C@@H]1[C@H](C[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)C(=O)O)OC(=O)C)C)C)C)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=CC(=O)CC(C=O)C1C(CC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C(=O)O)OC(=O)C)C)C)C)O)C |
| InChI | InChI | 1.03 | InChI=1S/C32H46O7/c1-18(2)14-21(35)15-20(17-33)27-24(36)16-31(6)23-8-9-25-29(4,22(23)10-13-30(27,31)5)12-11-26(39-19(3)34)32(25,7)28(37)38/h8,14,17,20,22,24-27,36H,9-13,15-16H2,1-7H3,(H,37,38)/t20-,22-,24-,25+,26+,27+,29+,30-,31+,32-/m0/s1 |
| InChIKey | InChI | 1.03 | MKGUGMKLWZNKQT-DWJUSYOASA-N |
