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

PubChem CID: 162828343

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Topological Polar Surface Area 532.0
Hydrogen Bond Donor Count 20.0
Heavy Atom Count 97.0
Isotope Atom Count 0.0
Molecular Complexity 2560.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 40.0
Iupac Name [(2R,3S,4R,5R,6S)-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2R,3R,6R)-6-[(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptanoate
Prediction Hob 0.0
Xlogp -3.9
Molecular Formula C64H106O33
Prediction Swissadme 0.0
Inchi Key HUWFAHDWVXUYMW-ONPOFQIWSA-N
Fcsp3 0.953125
Logs -2.591
Rotatable Bond Count 24.0
Logd 0.388
Compound Name [(2R,3S,4R,5R,6S)-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2R,3R,6R)-6-[(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptanoate
Prediction Hob Swissadme 0.0
Exact Mass 1402.66
Formal Charge 0.0
Monoisotopic Mass 1402.66
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1403.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 40.0
Total Bond Stereocenter Count 0.0
Esol -4.5071178000000085
Inchi InChI=1S/C64H106O33/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(12-14-63(26,4)31(28)13-15-64(29,30)5)87-58-48(80)42(74)38(70)32(17-65)88-58)25(3)56(85)97-62-55(96-61-52(84)47(79)54(36(21-69)92-61)95-60-50(82)44(76)40(72)34(19-67)90-60)45(77)41(73)37(93-62)22-86-57-51(83)46(78)53(35(20-68)91-57)94-59-49(81)43(75)39(71)33(18-66)89-59/h8,23-25,27-55,57-62,65-84H,6-7,9-22H2,1-5H3/t23-,24-,25-,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,57+,58+,59-,60-,61-,62-,63+,64+/m1/s1
Smiles C[C@H](CC[C@@H](C)[C@@H](C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)[C@@H]6CC[C@@H]7[C@]6(CC[C@@H]8[C@H]7CC=C9[C@@]8(CC[C@@H](C9)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)C)C
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients
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