methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-4-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID: 162897885
Connections displayed (default: 10).
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-4-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C41H51NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQTCLQLBOGABRV-MOESZDQNSA-N |
| Fcsp3 | 0.6097560975609756 |
| Logs | -3.327 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.196 |
| Compound Name | methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-4-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 797.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 797.326 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 797.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.380365673684212 |
| Inchi | InChI=1S/C41H51NO15/c1-7-41(50)16-27(32-21(34(41)40(49)51-6)13-22-33(37(32)48)36(47)31-20(35(22)46)9-8-10-25(31)44)55-29-14-23(42-5)38(18(3)53-29)57-30-15-26(45)39(19(4)54-30)56-28-12-11-24(43)17(2)52-28/h8-10,13,17-19,23,26-30,34,38-39,42,44-45,48,50H,7,11-12,14-16H2,1-6H3/t17-,18-,19-,23+,26+,27-,28-,29-,30-,34-,38+,39+,41+/m0/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)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]7CCC(=O)[C@@H](O7)C)O)NC)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