[(2R,3R,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID: 13916138
Connections displayed (default: 10).
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| Topological Polar Surface Area | 187.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C36H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVTDVPBEFUNMCO-ANHVYHQPSA-N |
| Fcsp3 | 0.5277777777777778 |
| Logs | -4.928 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.978 |
| Compound Name | [(2R,3R,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 730.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.887108430769231 |
| Inchi | InChI=1S/C36H42O16/c1-17(37)44-16-30-33(48-19(3)39)34(49-20(4)40)35(50-21(5)41)36(52-30)51-27-11-9-23(13-29(27)43-7)32-25-15-45-31(24(25)14-46-32)22-8-10-26(47-18(2)38)28(12-22)42-6/h8-13,24-25,30-36H,14-16H2,1-7H3/t24-,25-,30+,31+,32+,33+,34-,35+,36+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)OC(=O)C)OC)OC)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| 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