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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
Topological Polar Surface Area 348.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 69.0
Isotope Atom Count 0.0
Molecular Complexity 1770.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation True
Prediction Hob 0.0
Xlogp -0.2
Is Pains False
Molecular Formula C48H82O21
Prediction Swissadme 0.0
Inchi Key JWUIALRFPUOOAH-SIDAWKLTSA-N
Fcsp3 0.9583333333333334
Rotatable Bond Count 14.0
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
Brenk Violation True
Monoisotopic Mass 994.535
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 995.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 1.0
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
Defined Bond Stereocenter Count 1.0

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