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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-2,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 122179018

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Compound Synonyms CHEMBL3581706, BDBM50090478
Prediction Swissadme 0.0
Topological Polar Surface Area 348.0
Hydrogen Bond Donor Count 14.0
Inchi Key JWUIALRFPUOOAH-SIDAWKLTSA-N
Fcsp3 0.9583333333333334
Rotatable Bond Count 14.0
Heavy Atom Count 69.0
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-2,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 994.535
Formal Charge 0.0
Monoisotopic Mass 994.535
Isotope Atom Count 0.0
Molecular Complexity 1770.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 995.2
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 26.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-2,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -4.991510599999999
Inchi InChI=1S/C48H82O21/c1-43(2,69-62)12-9-13-48(8,68-41-37(61)34(58)31(55)25(19-50)64-41)21-10-14-47(7)29(21)22(52)16-28-45(5)17-23(53)39(44(3,4)27(45)11-15-46(28,47)6)67-42-38(35(59)32(56)26(20-51)65-42)66-40-36(60)33(57)30(54)24(18-49)63-40/h9,12,21-42,49-62H,10-11,13-20H2,1-8H3/b12-9+/t21-,22+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,45-,46+,47+,48-/m0/s1
Smiles C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@H]4[C@]2(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)(C[C@H]([C@@H](C3(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C
Xlogp -0.2
Defined Bond Stereocenter Count 1.0
Molecular Formula C48H82O21

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