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

PubChem CID: 162981813

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Prediction Swissadme 0.0
Topological Polar Surface Area 428.0
Hydrogen Bond Donor Count 14.0
Inchi Key LSLQSDRWFCOXCK-XAAKVNLYSA-N
Fcsp3 0.9322033898305084
Rotatable Bond Count 17.0
Heavy Atom Count 87.0
Compound Name [(3S,3'R,4S,5S,5'S,10R,13R,14R,17S)-3-[(2R,3R,4R,5R,6R)-6-[[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1250.59
Formal Charge 0.0
Monoisotopic Mass 1250.59
Isotope Atom Count 0.0
Molecular Complexity 2460.0
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1251.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 33.0
Iupac Name [(3S,3'R,4S,5S,5'S,10R,13R,14R,17S)-3-[(2R,3R,4R,5R,6R)-6-[[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl] acetate
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.296712600000006
Inchi InChI=1S/C59H94O28/c1-9-28(63)30-18-23(2)59(87-30)17-16-56(6)27-10-11-34-55(5,26(27)12-15-57(56,59)7)14-13-35(58(34,8)86-25(4)62)82-51-45(74)43(72)39(68)33(81-51)22-77-53-48(37(66)29(64)21-76-53)84-54-49(85-50-44(73)41(70)36(65)24(3)78-50)47(40(69)32(20-61)80-54)83-52-46(75)42(71)38(67)31(19-60)79-52/h23-24,29-54,60-61,64-75H,9-22H2,1-8H3/t23-,24+,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-,58+,59+/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)OC(=O)C)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 -3.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C59H94O28

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