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(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione

PubChem CID: 162880536

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Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 18.0
Iupac Name (3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
Prediction Hob 0.0
Xlogp 2.6
Molecular Formula C35H61NO12
Prediction Swissadme 0.0
Inchi Key RZPAKFUAFGMUPI-LHQHYJGLSA-N
Fcsp3 0.9428571428571428
Logs -4.192
Rotatable Bond Count 6.0
Logd 3.543
Compound Name (3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
Prediction Hob Swissadme 0.0
Exact Mass 687.419
Formal Charge 0.0
Monoisotopic Mass 687.419
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 687.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 0.0
Esol -4.773481600000002
Inchi InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-,31-,34-,35+/m0/s1
Smiles C[C@@H]1C[C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@@H]4C[C@H]([C@H]([C@H](O4)C)O)OC)C)C)C)O)C)C)O)N(C)C
Nring 4.0
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 Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients
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