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

PubChem CID: 163048150

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Topological Polar Surface Area 521.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 94.0
Isotope Atom Count 0.0
Molecular Complexity 2620.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 36.0
Iupac Name (3S,4'R,5R,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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'-one
Prediction Hob 0.0
Xlogp -6.9
Molecular Formula C61H98O33
Prediction Swissadme 0.0
Inchi Key GDZMEFLOENYHBY-LPZROPKUSA-N
Fcsp3 0.9508196721311476
Logs -2.38
Rotatable Bond Count 18.0
Logd -0.92
Compound Name (3S,4'R,5R,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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'-one
Prediction Hob Swissadme 0.0
Exact Mass 1358.6
Formal Charge 0.0
Monoisotopic Mass 1358.6
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1359.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 36.0
Total Bond Stereocenter Count 0.0
Esol -2.72711640000001
Inchi InChI=1S/C61H98O33/c1-22-14-33(68)94-61(22)13-12-58(4)25-6-7-31-57(3,24(25)8-11-59(58,61)5)10-9-32(60(31,20-65)21-66)89-52-45(80)42(77)38(73)30(88-52)19-83-54-48(35(70)26(67)18-82-54)92-56-50(93-51-44(79)40(75)34(69)23(2)84-51)47(39(74)29(17-64)87-56)90-55-49(43(78)37(72)28(16-63)86-55)91-53-46(81)41(76)36(71)27(15-62)85-53/h22-23,26-32,34-56,62-67,69-81H,6-21H2,1-5H3/t22-,23+,26+,27-,28-,29-,30-,31-,32+,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+,61-/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](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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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 11.0
Defined Bond Stereocenter Count 0.0

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