Avrainvilloside
PubChem CID: 11686447
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| Compound Synonyms | avrainvilloside, [(2S)-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadecanoyloxypropyl] octadecanoate, ((2S)-3-((2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-2-octadecanoyloxypropyl) octadecanoate, CHEMBL507410, 866556-24-3 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadecanoyloxypropyl] octadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.4 |
| Molecular Formula | C45H87NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJILUUUMZVFMFK-QOSRUJHKSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -2.995 |
| Rotatable Bond Count | 41.0 |
| Logd | 4.783 |
| Compound Name | Avrainvilloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 785.638 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 785.638 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 786.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.055171799999993 |
| Inchi | InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-45,49-51H,3-37,46H2,1-2H3/t38-,39-,42-,43+,44-,45+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspidosperma Nigricans (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Avrainvillea Longicaulis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ixora Nigricans (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Mucuna Nigricans (Plant) Rel Props:Reference: