LRV
Summary
| Name: | (8alpha,9beta,10alpha,13alpha)-13-{[alpha-L-allopyranosyl-(1->2)-[beta-D-mannopyranosyl-(1->3)]-beta-D-allopyranosyl]oxy}kauran-18-oic acid |
| Formula: | C38 H62 O18 |
| Formal charge: | 0 |
| Formula weight: | 806.888 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8alpha,9beta,10alpha,13alpha)-13-{[alpha-L-allopyranosyl-(1->2)-[beta-D-mannopyranosyl-(1->3)]-beta-D-allopyranosyl]oxy}kauran-18-oic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C7(C(C(C(OC1C(OC(CO)C(C1OC2C(O)C(C(O)C(CO)O2)O)O)OC34CC6(CC3C)C(CC4)C5(C)CCCC(C(O)=O)(C5CC6)C)OC7CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C38H62O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h16-33,39-48H,4-15H2,1-3H3,(H,49,50)/t16-,17-,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 |
| InChIKey | InChI | 1.03 | VDNFPBCVHYOBFH-LNBNFVSXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(O)=O)[C@@H]2CC[C@@]1(C3)O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5O[C@@H]7O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]7O |
| SMILES | CACTVS | 3.385 | C[CH]1C[C]23CC[CH]4[C](C)(CCC[C]4(C)C(O)=O)[CH]2CC[C]1(C3)O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(C3)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H](C([C@@H](C(O6)CO)O)O)O)OC7[C@H]([C@H]([C@H]([C@@H](O7)CO)O)O)O)(CCC[C@@]4(C)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC23CCC4C(C2CCC1(C3)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(CCCC4(C)C(=O)O)C |
