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(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3R,4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

PubChem CID: 145948640

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Compound Synonyms CHEMBL4299572
Topological Polar Surface Area 309.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1960.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3R,4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 2.8
Molecular Formula C48H74O19
Prediction Swissadme 0.0
Inchi Key PDSBBERBJSPJMP-KOHBGNNASA-N
Fcsp3 0.8958333333333334
Logs -3.119
Rotatable Bond Count 8.0
Logd 1.344
Compound Name (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3R,4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 954.482
Formal Charge 0.0
Monoisotopic Mass 954.482
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 955.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Esol -6.392826200000007
Inchi InChI=1S/C48H74O19/c1-19-26(50)27(51)32(56)40(62-19)64-25-18-43(2,3)17-21-20-16-22(49)37-46(7)12-11-24(44(4,5)23(46)10-13-48(37,9)47(20,8)15-14-45(21,25)6)63-42-36(31(55)30(54)35(66-42)39(60)61)67-41-33(57)28(52)29(53)34(65-41)38(58)59/h16,19,21,23-37,40-42,50-57H,10-15,17-18H2,1-9H3,(H,58,59)(H,60,61)/t19-,21-,23-,24-,25+,26-,27+,28+,29+,30+,31+,32+,33-,34+,35+,36-,37+,40-,41+,42-,45+,46-,47+,48+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2CC(C[C@H]3[C@@]2(CC[C@]4(C3=CC(=O)[C@@H]5[C@@]4(CC[C@H]6[C@]5(CC[C@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)C)C)C)C)(C)C)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

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