[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2,4-diacetyloxy-3-benzoyl-5-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]oxan-2-yl]methyl acetate
PubChem CID: 162869182
Connections displayed (default: 10).
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| Topological Polar Surface Area | 308.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2,4-diacetyloxy-3-benzoyl-5-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C46H52O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNDNHPSSGZMZCA-KYHTUJAGSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.273 |
| Rotatable Bond Count | 27.0 |
| Logd | 1.073 |
| Compound Name | [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2,4-diacetyloxy-3-benzoyl-5-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 988.285 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 988.285 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 988.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.576024742857144 |
| Inchi | InChI=1S/C46H52O24/c1-19-36(60-22(4)49)33(35(57)30-15-13-12-14-16-30)40(63-25(7)52)34(41-44(66-28(10)55)42(64-26(8)53)38(61-23(5)50)31(68-41)17-58-20(2)47)37(19)70-46-45(67-29(11)56)43(65-27(9)54)39(62-24(6)51)32(69-46)18-59-21(3)48/h12-16,31-32,38-39,41-46H,17-18H2,1-11H3/t31-,32-,38-,39-,41+,42+,43+,44+,45-,46+/m1/s1 |
| Smiles | CC1=C(C(=C(C(=C1OC(=O)C)C(=O)C2=CC=CC=C2)OC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Genevensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boronia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cyrtomium Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glochidion Sphaerogynum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pinguicula Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tarenaya Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients