[(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,3S,6S)-3-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate
PubChem CID: 163032098
Connections displayed (default: 10).
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| Topological Polar Surface Area | 258.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,3S,6S)-3-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C42H53NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIPFELSYAALJEV-UCVKELDQSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.313 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.869 |
| Compound Name | [(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,3S,6S)-3-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 843.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 843.331 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 843.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0531312 |
| Inchi | InChI=1S/C42H53NO17/c1-8-42(53)15-26(30-33(40(42)57-19(5)44)37(52)31-32(36(30)51)35(50)29-20(34(31)49)10-9-11-22(29)45)58-27-12-21(43(6)7)38(17(3)54-27)59-28-14-24(47)39(18(4)55-28)60-41-25(48)13-23(46)16(2)56-41/h9-11,16-18,21,24-28,38-41,45,47-48,51-53H,8,12-15H2,1-7H3/t16-,17-,18+,21-,24-,25-,26-,27-,28-,38+,39+,40+,41+,42+/m0/s1 |
| Smiles | CC[C@]1(C[C@@H](C2=C([C@H]1OC(=O)C)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)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]7[C@H](CC(=O)[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