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

PubChem CID: 162940202

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Topological Polar Surface Area 518.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 97.0
Isotope Atom Count 0.0
Molecular Complexity 2770.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 38.0
Iupac Name (3S,3'S,4R,5S,5'R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4R,5S)-3-[(2S,3S,4R,5S,6S)-4-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,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-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
Prediction Hob 0.0
Xlogp -6.3
Molecular Formula C64H102O33
Prediction Swissadme 0.0
Inchi Key FDRNGSFNNLJDMV-LNHPIWRJSA-N
Fcsp3 0.9375
Logs -2.661
Rotatable Bond Count 19.0
Logd -0.757
Compound Name (3S,3'S,4R,5S,5'R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4R,5S)-3-[(2S,3S,4R,5S,6S)-4-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,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-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
Prediction Hob Swissadme 0.0
Exact Mass 1398.63
Formal Charge 0.0
Monoisotopic Mass 1398.63
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1399.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 38.0
Total Bond Stereocenter Count 0.0
Esol -3.281219400000008
Inchi InChI=1S/C64H102O33/c1-8-27(69)29-15-23(2)64(97-29)16-35(71)63(7)26-9-10-34-60(4,25(26)11-14-62(63,64)6)13-12-36(61(34,5)22-68)92-55-48(83)45(80)41(76)33(91-55)21-86-57-51(38(73)28(70)20-85-57)95-59-53(96-54-47(82)43(78)37(72)24(3)87-54)50(42(77)32(19-67)90-59)93-58-52(46(81)40(75)31(18-66)89-58)94-56-49(84)44(79)39(74)30(17-65)88-56/h23-24,28-34,36-59,65-68,70,72-84H,8-22H2,1-7H3/t23-,24-,28-,29+,30-,31-,32-,33+,34-,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-,61-,62+,63-,64-/m0/s1
Smiles CCC(=O)[C@H]1C[C@@H]([C@@]2(O1)CC(=O)[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[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)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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