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(2R,3R,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one

PubChem CID: 10964288

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Compound Synonyms CHEMBL524685
Topological Polar Surface Area 470.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 85.0
Isotope Atom Count 0.0
Molecular Complexity 2350.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 32.0
Iupac Name (2R,3R,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
Prediction Hob 0.0
Xlogp -5.6
Molecular Formula C56H88O29
Prediction Swissadme 0.0
Inchi Key OJQNPHIVGAVQGM-PVLXRFEHSA-N
Fcsp3 0.8928571428571429
Logs -2.33
Rotatable Bond Count 19.0
Logd -2.508
Compound Name (2R,3R,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
Prediction Hob Swissadme 0.0
Exact Mass 1224.54
Formal Charge 0.0
Monoisotopic Mass 1224.54
Hydrogen Bond Acceptor Count 29.0
Molecular Weight 1225.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 1.0
Esol -2.667404200000008
Inchi InChI=1S/C56H88O29/c1-20(18-76-50-44(73)40(69)37(66)31(14-57)79-50)5-8-26(61)21(2)35-27(62)12-25-23-7-6-22-11-30(28(63)13-56(22,4)24(23)9-10-55(25,35)3)78-52-46(75)42(71)47(34(17-60)82-52)83-54-49(85-53-45(74)41(70)38(67)32(15-58)80-53)48(39(68)33(16-59)81-54)84-51-43(72)36(65)29(64)19-77-51/h6,20,23-25,28-34,36-54,57-60,63-75H,5,7-19H2,1-4H3/b35-21+/t20-,23-,24+,25+,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+/m1/s1
Smiles C[C@H](CCC(=O)/C(=C/1\C(=O)C[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)O)O)O)O)C)C)/C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 1.0

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