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1-[(2R,3R,8R,9S,10R,13S,14S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

PubChem CID: 11094376

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Compound Synonyms CHEMBL448132
Topological Polar Surface Area 433.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 77.0
Isotope Atom Count 0.0
Molecular Complexity 2090.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name 1-[(2R,3R,8R,9S,10R,13S,14S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Prediction Hob 0.0
Xlogp -5.5
Molecular Formula C50H78O27
Prediction Swissadme 0.0
Inchi Key AZDNJBBUCLAIIW-IYCNBSOYSA-N
Fcsp3 0.9
Logs -2.354
Rotatable Bond Count 15.0
Logd -1.182
Compound Name 1-[(2R,3R,8R,9S,10R,13S,14S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Prediction Hob Swissadme 0.0
Exact Mass 1110.47
Formal Charge 0.0
Monoisotopic Mass 1110.47
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1111.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Esol -2.2678114000000065
Inchi InChI=1S/C50H78O27/c1-17(55)20-6-7-21-19-5-4-18-10-25(23(56)11-50(18,3)22(19)8-9-49(20,21)2)69-45-38(66)35(63)40(29(15-54)73-45)74-48-43(42(33(61)28(14-53)72-48)76-44-36(64)30(58)24(57)16-68-44)77-47-39(67)41(32(60)27(13-52)71-47)75-46-37(65)34(62)31(59)26(12-51)70-46/h4,6,19,21-48,51-54,56-67H,5,7-16H2,1-3H3/t19-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-/m0/s1
Smiles CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)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)O)O)O)C)C
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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