7X0
Summary
| Name: | (1R,2S,4aS,4bS,8aS,10S,10aS)-2-[(2S)-3-methoxy-2-methyl-2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4b,8,8,10a-hexamethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1,4a,5,6,8a,10-hexahydrophenanthrene-1-carboxylic acid |
| Formula: | C26 H36 O9 |
| Formal charge: | 0 |
| Formula weight: | 492.559 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{R},2~{S},4~{a}~{S},4~{b}~{S},8~{a}~{S},10~{S},10~{a}~{S})-2-[(2~{S})-3-methoxy-2-methyl-2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4~{b},8,8,10~{a}-hexamethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1,4~{a},5,6,8~{a},10-hexahydrophenanthrene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H36O9/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17(19(30)31)24(12,5)20(32)26(7,34)21(33)35-8/h11,13,16-18,29,34H,9-10H2,1-8H3,(H,30,31)/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | LIOASRYHIAHNQJ-MVORVNTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@](C)(O)C(=O)[C@@]1(C)[C@H](C(O)=O)[C@@]2(C)[C@H](O)C(=O)[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2C=C1C |
| SMILES | CACTVS | 3.385 | COC(=O)[C](C)(O)C(=O)[C]1(C)[CH](C(O)=O)[C]2(C)[CH](O)C(=O)[CH]3C(C)(C)C(=O)CC[C]3(C)[CH]2C=C1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C@@]2([C@H]([C@]1(C)C(=O)[C@@](C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C(C1(C)C(=O)C(C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C |
