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1-[(2'S,3S,4R,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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'-yl]propan-1-one

PubChem CID: 163020130

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Topological Polar Surface Area 422.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 84.0
Isotope Atom Count 0.0
Molecular Complexity 2320.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 32.0
Iupac Name 1-[(2'S,3S,4R,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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'-yl]propan-1-one
Prediction Hob 0.0
Xlogp -3.3
Molecular Formula C57H92O27
Prediction Swissadme 0.0
Inchi Key ORLCMSBLDVKOPM-RQBZJMLCSA-N
Fcsp3 0.9473684210526316
Logs -2.795
Rotatable Bond Count 17.0
Logd -0.554
Compound Name 1-[(2'S,3S,4R,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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'-yl]propan-1-one
Prediction Hob Swissadme 0.0
Exact Mass 1208.58
Formal Charge 0.0
Monoisotopic Mass 1208.58
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1209.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 0.0
Esol -4.117983200000008
Inchi InChI=1S/C57H92O27/c1-7-26(62)28-16-23(2)57(84-28)15-14-55(5)25-8-9-33-53(3,24(25)10-13-56(55,57)6)12-11-34(54(33,4)22-61)80-48-43(72)41(70)38(67)32(79-48)21-75-51-46(35(64)27(63)20-74-51)82-52-47(83-49-42(71)37(66)30(18-59)77-49)45(39(68)31(19-60)78-52)81-50-44(73)40(69)36(65)29(17-58)76-50/h23,27-52,58-61,63-73H,7-22H2,1-6H3/t23-,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+,56+,57+/m1/s1
Smiles CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[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](O1)CO)O)O)O)O)O)C)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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