methyl (1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(3S,4aS,5S,6R)-5-ethenyl-1-oxo-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 162998007
Connections displayed (default: 10).
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| Topological Polar Surface Area | 279.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | methyl (1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(3S,4aS,5S,6R)-5-ethenyl-1-oxo-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C33H46O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMDKMJKYTLBHIS-CIZDEGNWSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -2.355 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.277 |
| Compound Name | methyl (1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(3S,4aS,5S,6R)-5-ethenyl-1-oxo-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.263 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 746.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.237914400000003 |
| Inchi | InChI=1S/C33H46O19/c1-4-12-13-6-20(50-29(43)15(13)8-46-30(12)51-32-26(40)24(38)22(36)18(7-34)48-32)45-10-19-23(37)25(39)27(41)33(49-19)52-31-21-11(2)17(35)5-14(21)16(9-47-31)28(42)44-3/h4,8-9,11-14,17-27,30-41H,1,5-7,10H2,2-3H3/t11-,12-,13-,14+,17+,18-,19+,20-,21+,22-,23+,24+,25-,26-,27+,30+,31-,32+,33-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4C[C@H]5[C@@H]([C@H](OC=C5C(=O)O4)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)C=C)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients