1-methoxy-2-(methoxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID: 11664331
Connections displayed (default: 10).
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| Topological Polar Surface Area | 211.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-methoxy-2-(methoxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C28H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUEGCZCBUUHEIJ-ZIAHVCMJSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.252 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.037 |
| Compound Name | 1-methoxy-2-(methoxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 592.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0947385714285742 |
| Inchi | InChI=1S/C28H32O14/c1-37-8-14-16(7-13-18(26(14)38-2)20(31)12-6-4-3-5-11(12)19(13)30)41-28-25(36)23(34)22(33)17(42-28)10-40-27-24(35)21(32)15(29)9-39-27/h3-7,15,17,21-25,27-29,32-36H,8-10H2,1-2H3/t15-,17-,21+,22-,23+,24-,25-,27+,28-/m1/s1 |
| Smiles | COCC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lasianthus Acuminatissimus (Plant) Rel Props:Source_db:cmaup_ingredients