[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,17R,18R,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy]oxan-2-yl]methyl hexadecanoate
PubChem CID: 162980242
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,17R,18R,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy]oxan-2-yl]methyl hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C38H57NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALECKIMNHVMLRG-DAOODQIHSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -2.036 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.009 |
| Compound Name | [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,17R,18R,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy]oxan-2-yl]methyl hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 687.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 687.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 687.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.557612444897962 |
| Inchi | InChI=1S/C38H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(41)45-22-30-34(42)35(43)36(44)38(48-30)49-37-27(40)18-24-16-17-39-21-25-19-28-29(47-23-46-28)20-26(25)32(37)33(24)39/h18-20,27,30,32-38,40,42-44H,2-17,21-23H2,1H3/t27-,30+,32+,33+,34+,35-,36+,37+,38-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](C=C3CCN4[C@@H]3[C@@H]2C5=CC6=C(C=C5C4)OCO6)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients