methyl (1R,2R,4S)-4-[(2S,4S,5R,6R)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-4-hydroxy-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID: 162996181
Connections displayed (default: 10).
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| Topological Polar Surface Area | 240.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (1R,2R,4S)-4-[(2S,4S,5R,6R)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-4-hydroxy-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C42H55NO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGXOAYYFWFRVSV-JYAQGAHESA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.017 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.279 |
| Compound Name | methyl (1R,2R,4S)-4-[(2S,4S,5R,6R)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-4-hydroxy-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 829.352 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 829.352 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 829.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.989545074576272 |
| Inchi | InChI=1S/C42H55NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22-23,26-30,35,39-40,44-47,49,52H,8,11-12,14-16H2,1-7H3/t17-,18-,19-,22+,23+,26+,27+,28-,29-,30-,35+,39+,40+,42-/m1/s1 |
| Smiles | CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@@H]5C[C@@H]([C@H]([C@H](O5)C)O[C@@H]6C[C@@H]([C@H]([C@H](O6)C)O[C@@H]7CC[C@@H]([C@H](O7)C)O)O)N(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients