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1-[(2'S,3S,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-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one

PubChem CID: 11105208

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Prediction Swissadme 0.0
Topological Polar Surface Area 442.0
Hydrogen Bond Donor Count 16.0
Inchi Key MYZRJFXVRIOKHL-VNVUFTAWSA-N
Fcsp3 0.9482758620689656
Rotatable Bond Count 17.0
Heavy Atom Count 86.0
Compound Name 1-[(2'S,3S,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-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[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 1238.59
Formal Charge 0.0
Monoisotopic Mass 1238.59
Isotope Atom Count 0.0
Molecular Complexity 2370.0
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1239.3
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 32.0
Iupac Name 1-[(2'S,3S,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-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.4599444000000075
Inchi InChI=1S/C58H94O28/c1-7-27(63)29-16-23(2)58(86-29)15-14-55(5)26-8-9-33-54(4,25(26)10-13-56(55,58)6)12-11-34(57(33,21-61)22-62)82-50-44(74)42(72)38(68)32(81-50)20-77-52-47(36(66)28(64)19-76-52)84-53-48(85-49-43(73)40(70)35(65)24(3)78-49)46(39(69)31(18-60)80-53)83-51-45(75)41(71)37(67)30(17-59)79-51/h23-24,28-53,59-62,64-75H,7-22H2,1-6H3/t23-,24+,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+,58+/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](C5(CO)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)C
Xlogp -4.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C58H94O28

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