methyl (1R,2R,4S)-4-[(2S,4S,5R,6R)-4-(dimethylamino)-5-[[(1R,3R,7S,8R,10S,11R,13R)-7,13-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-11-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID: 162960790
Connections displayed (default: 10).
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| Topological Polar Surface Area | 206.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| 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-[[(1R,3R,7S,8R,10S,11R,13R)-7,13-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-11-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C42H51NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZYBIYSMYARYFK-ZQHMABNBSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.088 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.307 |
| Compound Name | methyl (1R,2R,4S)-4-[(2S,4S,5R,6R)-4-(dimethylamino)-5-[[(1R,3R,7S,8R,10S,11R,13R)-7,13-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-11-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 809.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 809.326 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 809.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.999947848275863 |
| Inchi | InChI=1S/C42H51NO15/c1-8-42(50)15-27(30-21(32(42)39(49)51-7)13-22-31(35(30)48)34(47)29-20(33(22)46)10-9-11-24(29)44)55-28-14-23(43(5)6)37(19(4)54-28)58-41-38-26(12-17(2)53-41)56-40-36(57-38)18(3)25(45)16-52-40/h9-11,13,17-19,23,26-28,32,36-38,40-41,44,48,50H,8,12,14-16H2,1-7H3/t17-,18-,19-,23+,26-,27+,28-,32+,36-,37+,38+,40-,41-,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(C3=O)C(=CC=C4)O)O)O[C@@H]5C[C@@H]([C@H]([C@H](O5)C)O[C@@H]6[C@@H]7[C@@H](C[C@H](O6)C)O[C@@H]8[C@H](O7)[C@@H](C(=O)CO8)C)N(C)C)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