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(3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one

PubChem CID: 71473352

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Topological Polar Surface Area 422.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 82.0
Isotope Atom Count 0.0
Molecular Complexity 2280.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 32.0
Iupac Name (3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
Prediction Hob 0.0
Xlogp -4.1
Molecular Formula C55H88O27
Prediction Swissadme 0.0
Inchi Key WWBVHOYMNHWCLR-PGBMLMLMSA-N
Fcsp3 0.9454545454545454
Logs -2.944
Rotatable Bond Count 14.0
Logd -0.286
Compound Name (3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
Prediction Hob Swissadme 0.0
Exact Mass 1180.55
Formal Charge 0.0
Monoisotopic Mass 1180.55
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1181.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 0.0
Esol -3.663248400000008
Inchi InChI=1S/C55H88O27/c1-21-15-31(60)82-55(21)14-13-53(5)24-7-8-29-51(3,23(24)9-12-54(53,55)6)11-10-30(52(29,4)20-58)78-47-41(70)39(68)35(64)28(77-47)19-73-49-44(33(62)25(59)18-72-49)80-50-45(81-46-40(69)37(66)32(61)22(2)74-46)43(36(65)27(17-57)76-50)79-48-42(71)38(67)34(63)26(16-56)75-48/h21-22,25-30,32-50,56-59,61-71H,7-20H2,1-6H3/t21-,22+,25+,26-,27-,28-,29-,30+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51-,52-,53+,54+,55+/m1/s1
Smiles C[C@@H]1CC(=O)O[C@@]12CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients
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