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

PubChem CID: 145948604

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Compound Synonyms CHEMBL4299550
Topological Polar Surface Area 352.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 72.0
Isotope Atom Count 0.0
Molecular Complexity 2190.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 1.9
Molecular Formula C50H74O22
Prediction Swissadme 0.0
Inchi Key CWRRYAWFDXCSDM-NHODMXMXSA-N
Fcsp3 0.86
Logs -2.555
Rotatable Bond Count 11.0
Logd 0.772
Compound Name (2S,3S,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1026.47
Formal Charge 0.0
Monoisotopic Mass 1026.47
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1027.099
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -6.074344000000001
Inchi InChI=1S/C50H74O22/c1-19-27(53)28(54)33(59)41(66-19)71-37-32(58)30(56)35(40(62)63)70-43(37)72-36-31(57)29(55)34(39(60)61)69-42(36)68-25-11-12-48(7)24(45(25,3)4)10-13-50(9)38(48)23(52)16-21-22-17-46(5,44(64)65)18-26(67-20(2)51)47(22,6)14-15-49(21,50)8/h16,19,22,24-38,41-43,53-59H,10-15,17-18H2,1-9H3,(H,60,61)(H,62,63)(H,64,65)/t19-,22+,24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37+,38+,41-,42-,43-,46+,47+,48-,49+,50+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4CC[C@@]5([C@@H](C4(C)C)CC[C@]6([C@H]5C(=O)C=C7[C@@]6(CC[C@]8([C@H]7C[C@](C[C@@H]8OC(=O)C)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

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