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(6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-one

PubChem CID: 162850185

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Topological Polar Surface Area 315.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1750.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-one
Prediction Hob 0.0
Xlogp 1.1
Molecular Formula C48H80O19
Prediction Swissadme 0.0
Inchi Key IITVYETYQBNPRC-PNLWZYCBSA-N
Fcsp3 0.9375
Logs -3.666
Rotatable Bond Count 14.0
Logd 2.091
Compound Name (6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-en-3-one
Prediction Hob Swissadme 0.0
Exact Mass 960.529
Formal Charge 0.0
Monoisotopic Mass 960.529
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 961.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -5.549223800000006
Inchi InChI=1S/C48H80O19/c1-21(2)23(52)10-16-48(8,67-43-40(37(59)34(56)27(20-51)64-43)66-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H,1,9-20H2,2-8H3/t22-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47-,48+/m1/s1
Smiles CC(=C)C(=O)CC[C@@](C)([C@@H]1CC[C@@]2([C@H]1[C@H](C[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C)C)O)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients
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