(7R,9S,10R)-10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID: 162915483
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (7R,9S,10R)-10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C28H33NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXCRIUPPLCQPTC-IEVLZUIJSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.751 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.698 |
| Compound Name | (7R,9S,10R)-10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 559.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 559.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 559.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.319421600000002 |
| Inchi | InChI=1S/C28H33NO11/c1-5-28(38)9-14(32)18-21(27(28)40-15-8-11(29(3)4)22(33)10(2)39-15)26(37)20-19(25(18)36)23(34)16-12(30)6-7-13(31)17(16)24(20)35/h6-7,10-11,14-15,22,27,30-33,36-38H,5,8-9H2,1-4H3/t10-,11-,14-,15-,22+,27-,28+/m1/s1 |
| Smiles | CC[C@@]1(C[C@H](C2=C([C@H]1O[C@@H]3C[C@H]([C@H]([C@H](O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C=CC(=C5C4=O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients