methyl (1R,2R,4S)-4-[(2S,4S,5R,6R)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-4-hydroxy-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-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: 162874349
Connections displayed (default: 10).
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| Topological Polar Surface Area | 220.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| 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-[(2R,4S,5R,6R)-4-hydroxy-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-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 | 3.8 |
| Molecular Formula | C42H55NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPUWOKRFRYWIHK-XMYUABDLSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.428 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.546 |
| Compound Name | methyl (1R,2R,4S)-4-[(2S,4S,5R,6R)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-4-hydroxy-5-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-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 | 813.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 813.357 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 813.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.773246248275862 |
| Inchi | InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24+,25+,27+,28+,29-,30-,31-,35+,39+,40+,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]6C[C@@H]([C@H]([C@H](O6)C)O[C@@H]7CC[C@@H]([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