methyl (1S,5R,6S,7S,8R,11S,12R,14S)-11,12-diacetyloxy-4,7-dihydroxy-6-[(6S,8R,9R)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate
PubChem CID: 17750982
Connections displayed (default: 10).
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| Topological Polar Surface Area | 215.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,5R,6S,7S,8R,11S,12R,14S)-11,12-diacetyloxy-4,7-dihydroxy-6-[(6S,8R,9R)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C35H44O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEHPJKVTJQSSKL-JVSZKOCJSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -4.381 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.104 |
| Compound Name | methyl (1S,5R,6S,7S,8R,11S,12R,14S)-11,12-diacetyloxy-4,7-dihydroxy-6-[(6S,8R,9R)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.263 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 720.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.391870200000002 |
| Inchi | InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+/t18?,19-,20+,21+,22+,23?,24+,26-,28-,29+,30?,31-,32?,33-,34?,35-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3C2[C@]14COC([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@H]7CC(C5(O6)C)C8(C=CO[C@H]8O7)O)(C(=O)OC)O)OC(=O)C)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients