(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 163012629
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IETDTZKBVWFSKR-MDLCLHRVSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.785 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.431 |
| Compound Name | (3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6452007658536614 |
| Inchi | InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22-,23+,24-,25-,28-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]([C@H]2[C@@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients