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(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 162926334

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Topological Polar Surface Area 346.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 72.0
Isotope Atom Count 0.0
Molecular Complexity 1870.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.7
Molecular Formula C50H82O22
Prediction Swissadme 0.0
Inchi Key SVCOZYRNFNGOCW-NLQUTMPVSA-N
Fcsp3 0.96
Logs -3.276
Rotatable Bond Count 14.0
Logd 1.812
Compound Name (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9R,12S,13S,16R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1034.53
Formal Charge 0.0
Monoisotopic Mass 1034.53
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1035.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -4.269440800000004
Inchi InChI=1S/C50H82O22/c1-20(18-64-44-39(60)37(58)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-40(61)36(57)33(54)22(3)66-46)41(62)42(31(17-52)69-47)70-45-38(59)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50+/m1/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@]2(CC[C@H]4[C@H]3CC=C5[C@]4(CC[C@H](C5)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O[C@@H]7[C@H]([C@@H]([C@H](CO7)O)O)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients
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