(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
PubChem CID: 23304710
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C27H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWYAMIUSVGPFKS-BCQIKLHRSA-N |
| Fcsp3 | 0.5185185185185185 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 550.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4637457076923086 |
| Inchi | InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16?,21-,22-,23-,24-,25-,27+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CC2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients