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(1R,2'S,3aR,5aR,6R,7S,9aR,9bR)-7-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-hydroxy-1,3,3,5a,7,9b-hexamethyl-5-oxospiro[4,8,9,9a-tetrahydro-3aH-benzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid

PubChem CID: 163007787

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Topological Polar Surface Area 209.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1200.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (1R,2'S,3aR,5aR,6R,7S,9aR,9bR)-7-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-hydroxy-1,3,3,5a,7,9b-hexamethyl-5-oxospiro[4,8,9,9a-tetrahydro-3aH-benzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
Prediction Hob 0.0
Xlogp -0.1
Molecular Formula C31H44O13
Prediction Swissadme 0.0
Inchi Key QNZKMXZEWFNNMW-YABDDXQGSA-N
Fcsp3 0.8064516129032258
Logs -3.307
Rotatable Bond Count 6.0
Logd -0.014
Compound Name (1R,2'S,3aR,5aR,6R,7S,9aR,9bR)-7-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-hydroxy-1,3,3,5a,7,9b-hexamethyl-5-oxospiro[4,8,9,9a-tetrahydro-3aH-benzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 624.278
Formal Charge 0.0
Monoisotopic Mass 624.278
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 624.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -3.3570069090909103
Inchi InChI=1S/C31H44O13/c1-26(2)17-11-18(33)29(5)16(28(17,4)30(6,39)44-26)7-9-27(3,31(29)23(43-31)24(37)38)22(14-8-10-40-13-14)42-25-21(36)20(35)19(34)15(12-32)41-25/h8,10,13,15-17,19-23,25,32,34-36,39H,7,9,11-12H2,1-6H3,(H,37,38)/t15-,16-,17+,19-,20+,21-,22+,23-,25+,27+,28-,29+,30-,31-/m1/s1
Smiles C[C@]1(CC[C@@H]2[C@@]3([C@@H](CC(=O)[C@]2([C@@]14[C@H](O4)C(=O)O)C)C(O[C@@]3(C)O)(C)C)C)[C@H](C5=COC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asterolasia Squamuligera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cinnamomum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Junos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Pluchea Dioscoridis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pyrola Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Stevia Alpina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Strophanthus Eminii (Plant) Rel Props:Source_db:cmaup_ingredients
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