methyl (1R,2R,4R)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID: 162912841
Connections displayed (default: 10).
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,2R,4R)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C44H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIPMQKMZYWXXQJ-OMJWEROHSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -2.591 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.281 |
| Compound Name | methyl (1R,2R,4R)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 790.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 790.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 790.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.682005696551727 |
| Inchi | InChI=1S/C44H38O14/c1-5-43(55)15-23(27-19(33(43)41(53)57-3)13-21-31(37(27)49)39(51)29-17(35(21)47)9-7-11-25(29)45)24-16-44(56,6-2)34(42(54)58-4)20-14-22-32(38(50)28(20)24)40(52)30-18(36(22)48)10-8-12-26(30)46/h7-14,23-24,33-34,45-46,49-50,55-56H,5-6,15-16H2,1-4H3/t23-,24+,33+,34-,43-,44-/m1/s1 |
| Smiles | CC[C@]1(C[C@H](C2=C(C3=C(C=C2[C@@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)[C@H]5C[C@@]([C@@H](C6=CC7=C(C(=C56)O)C(=O)C8=C(C7=O)C=CC=C8O)C(=O)OC)(CC)O)O |
| Nring | 8.0 |
| 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