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methyl (1R,2S,4R)-4-[(2R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-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: 163033645

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Topological Polar Surface Area 237.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 59.0
Isotope Atom Count 0.0
Molecular Complexity 1560.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name methyl (1R,2S,4R)-4-[(2R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-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 C42H53NO16
Prediction Swissadme 0.0
Inchi Key STUJMJDONFVTGM-NKKPIGFJSA-N
Fcsp3 0.6190476190476191
Logs -3.065
Rotatable Bond Count 10.0
Logd 2.001
Compound Name methyl (1R,2S,4R)-4-[(2R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-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 827.336
Formal Charge 0.0
Monoisotopic Mass 827.336
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 827.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -6.983345874576272
Inchi InChI=1S/C42H53NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22,26-30,35,39-40,45-47,49,52H,8,11-12,14-16H2,1-7H3/t17-,18-,19-,22-,26-,27-,28+,29+,30+,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(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]([C@@H]([C@H](O6)C)O[C@H]7CCC(=O)[C@H](O7)C)O)N(C)C)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients
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