CID 42608006
PubChem CID: 42608006
Connections displayed (default: 10).
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| Compound Synonyms | Viscumneoside V, LMPK12140437 |
|---|---|
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-[3-[4-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C32H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUBUCUOTSSVULF-WPWLPRNLSA-N |
| Fcsp3 | 0.59375 |
| Logs | -2.813 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.083 |
| Compound Name | CID 42608006 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 728.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3126662470588255 |
| Inchi | InChI=1S/C32H40O19/c1-44-19-4-13(2-3-15(19)35)18-7-17(37)22-16(36)5-14(6-20(22)49-18)48-28-25(24(39)23(38)21(8-33)50-28)51-30-27(41)32(43,12-47-30)11-46-29-26(40)31(42,9-34)10-45-29/h2-6,18,21,23-30,33-36,38-43H,7-12H2,1H3/t18-,21?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients