Erychrozol
PubChem CID: 6325156
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| Compound Synonyms | Erychrozol, CHEBI:229115, 3-[(3S,5S,10R,13R,14S)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 3-[(3S,5S,10R,13R,14S)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C34H52O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDAWHSXOXNKHHI-MQDLSUFXSA-N |
| Fcsp3 | 0.9117647058823528 |
| Logs | -3.116 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.367 |
| Compound Name | Erychrozol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7210174000000036 |
| Inchi | InChI=1S/C34H52O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,17,19-24,26-30,35-37,39-42H,3-10,12-16H2,1-2H3/t17-,19+,20?,21?,22?,23+,24-,26+,27+,28-,29-,30+,31-,32+,33+,34+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients