[(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-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: 163006534
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-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 | 2.6 |
| Molecular Formula | C30H35NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJFOUHSEMWZHNL-KOODRZOUSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.232 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.656 |
| Compound Name | [(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-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 | 585.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 585.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 585.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.924185771428573 |
| Inchi | InChI=1S/C30H35NO11/c1-6-30(39)11-17(42-18-10-15(31(4)5)24(34)12(2)40-18)20-23(29(30)41-13(3)32)28(38)21-22(27(20)37)26(36)19-14(25(21)35)8-7-9-16(19)33/h7-9,12,15,17-18,24,29,33-34,37-39H,6,10-11H2,1-5H3/t12-,15-,17-,18-,24+,29+,30+/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)N(C)C)O |
| Nring | 5.0 |
| 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