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(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aR,14aR,14bS)-9-acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-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: 127044081

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Compound Synonyms CHEMBL3808536
Topological Polar Surface Area 314.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1910.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aR,14aR,14bS)-9-acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-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 1.7
Molecular Formula C44H64O19
Prediction Swissadme 0.0
Inchi Key OIHAASBKFLBOND-GOCIHJAPSA-N
Fcsp3 0.8409090909090909
Logs -2.577
Rotatable Bond Count 10.0
Logd 0.304
Compound Name (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aR,14aR,14bS)-9-acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-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 896.404
Formal Charge 0.0
Monoisotopic Mass 896.404
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 897.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Esol -5.2515574000000065
Inchi InChI=1S/C44H64O19/c1-18(46)59-24-16-39(2,38(57)58)15-20-19-14-21(47)33-41(4)10-9-23(42(5,17-45)22(41)8-11-44(33,7)43(19,6)13-12-40(20,24)3)60-37-32(28(51)27(50)31(62-37)35(55)56)63-36-29(52)25(48)26(49)30(61-36)34(53)54/h14,20,22-33,36-37,45,48-52H,8-13,15-17H2,1-7H3,(H,53,54)(H,55,56)(H,57,58)/t20-,22-,23+,24-,25+,26+,27+,28+,29-,30+,31+,32-,33-,36+,37-,39-,40-,41+,42-,43-,44-/m1/s1
Smiles CC(=O)O[C@@H]1C[C@](C[C@H]2[C@]1(CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)C)C)(C)C(=O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

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