[(2S,3R,4R)-4-[(4-acetyloxy-3-methoxyphenyl)methyl]-2-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl acetate
PubChem CID: 101089029
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| Topological Polar Surface Area | 204.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3R,4R)-4-[(4-acetyloxy-3-methoxyphenyl)methyl]-2-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C38H46O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIPFDPVFJRXXEM-SKDYSQMKSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -4.627 |
| Rotatable Bond Count | 21.0 |
| Logd | 1.879 |
| Compound Name | [(2S,3R,4R)-4-[(4-acetyloxy-3-methoxyphenyl)methyl]-2-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 774.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 774.273 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 774.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.321622345454547 |
| Inchi | InChI=1S/C38H46O17/c1-19(39)47-17-28-27(13-25-9-11-29(50-21(3)41)31(14-25)45-7)16-49-34(28)26-10-12-30(32(15-26)46-8)54-38-37(53-24(6)44)36(52-23(5)43)35(51-22(4)42)33(55-38)18-48-20(2)40/h9-12,14-15,27-28,33-38H,13,16-18H2,1-8H3/t27-,28-,33+,34+,35+,36-,37+,38+/m0/s1 |
| Smiles | CC(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC)CC4=CC(=C(C=C4)OC(=O)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients