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

PubChem CID: 162971651

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Topological Polar Surface Area 521.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 96.0
Isotope Atom Count 0.0
Molecular Complexity 2680.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name 1-[(2'S,3S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2S,3R,4S,5R,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)oxan-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'-yl]propan-1-one
Prediction Hob 0.0
Xlogp -6.4
Molecular Formula C63H102O33
Prediction Swissadme 0.0
Inchi Key YCAHGROKXJTUKO-MLVJWFKWSA-N
Fcsp3 0.9523809523809524
Logs -2.307
Rotatable Bond Count 21.0
Logd -1.577
Compound Name 1-[(2'S,3S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2S,3R,4S,5R,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)oxan-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'-yl]propan-1-one
Prediction Hob Swissadme 0.0
Exact Mass 1386.63
Formal Charge 0.0
Monoisotopic Mass 1386.63
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1387.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Esol -3.03065120000001
Inchi InChI=1S/C63H102O33/c1-6-28(70)30-15-25(2)63(96-30)14-13-59(4)27-7-8-35-58(3,26(27)9-12-60(59,63)5)11-10-36(61(35,21-67)22-68)91-52-45(80)43(78)40(75)34(90-52)20-85-54-48(37(72)29(71)19-84-54)94-56-50(95-57-51(82)62(83,23-69)24-86-57)47(41(76)33(18-66)89-56)92-55-49(44(79)39(74)32(17-65)88-55)93-53-46(81)42(77)38(73)31(16-64)87-53/h25,29-57,64-69,71-83H,6-24H2,1-5H3/t25-,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+,60+,62-,63+/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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)O)C)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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