methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[[(2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID: 101697007
Connections displayed (default: 10).
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| Topological Polar Surface Area | 243.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[[(2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-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 | 2.8 |
| Molecular Formula | C42H52N2O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHMUKIWRHXAZQS-SILSRJLASA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.268 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.085 |
| Compound Name | methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[[(2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-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 | 824.337 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 824.337 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 824.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2402458745762726 |
| Inchi | InChI=1S/C42H52N2O15/c1-8-42(52)16-28(32-21(34(42)40(51)53-7)12-22-33(37(32)50)36(49)31-20(35(22)48)10-9-11-25(31)45)57-29-14-24(44(5)6)38(18(3)54-29)58-30-15-27(47)39(19(4)55-30)59-41-23(43)13-26(46)17(2)56-41/h9-13,17-19,24,27-30,34,38-39,41,45,47,50,52H,8,14-16,43H2,1-7H3/t17-,18-,19-,24-,27-,28-,29-,30-,34-,38+,39+,41-,42+/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]7C(=CC(=O)[C@@H](O7)C)N)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