methyl (1R,2R,4S)-4-[(2R,4R,5S,6R)-4-(dimethylamino)-5-[[(1R,3R,5R,8R,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID: 162914237
Connections displayed (default: 10).
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (1R,2R,4S)-4-[(2R,4R,5S,6R)-4-(dimethylamino)-5-[[(1R,3R,5R,8R,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C42H51NO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBDDFHXUDIPRSM-OIAKBXSGSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.866 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.465 |
| Compound Name | methyl (1R,2R,4S)-4-[(2R,4R,5S,6R)-4-(dimethylamino)-5-[[(1R,3R,5R,8R,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 825.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 825.321 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 825.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.115446674576272 |
| Inchi | InChI=1S/C42H51NO16/c1-8-42(51)15-27(30-19(34(42)40(50)52-7)11-20-31(36(30)48)37(49)33-23(45)10-9-22(44)32(33)35(20)47)57-28-12-21(43(5)6)38(17(3)53-28)58-29-14-25-39(18(4)54-29)59-41-26(56-25)13-24(46)16(2)55-41/h9-11,16-18,21,25-29,34,38-39,41,44-45,48,51H,8,12-15H2,1-7H3/t16-,17-,18-,21-,25-,26-,27+,28+,29+,34+,38-,39-,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(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)O[C@H]8[C@H](O7)CC(=O)[C@H](O8)C)N(C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients