methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1S,2S,6R,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate
PubChem CID: 101607410
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1S,2S,6R,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C33H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBYMKLQRMUTCTE-KPIKNLNOSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -3.834 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.387 |
| Compound Name | methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1S,2S,6R,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 664.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.318446200000002 |
| Inchi | InChI=1S/C33H44O14/c1-8-14(2)24(37)45-17-12-16(34)28(3)21(19(35)25(38)41-6)29(4,23(36)20-22(28)31(17,13-44-20)26(39)42-7)33-18-11-15(30(33,5)47-33)32(40)9-10-43-27(32)46-18/h8-10,15-23,27,34-36,40H,11-13H2,1-7H3/b14-8+/t15-,16+,17-,18+,19+,20-,21-,22-,23-,27-,28-,29+,30+,31+,32+,33+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@]2([C@@H]3[C@@]1(CO[C@H]3[C@H]([C@@]([C@@H]2[C@@H](C(=O)OC)O)(C)[C@@]45[C@@H]6C[C@H]([C@@]4(O5)C)[C@]7(C=CO[C@@H]7O6)O)O)C(=O)OC)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients