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Sorbifoliaside B

PubChem CID: 70692680

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Compound Synonyms sorbifoliaside B, CHEMBL2058158
Topological Polar Surface Area 494.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 90.0
Isotope Atom Count 0.0
Molecular Complexity 2510.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 35.0
Uniprot Id n.a.
Iupac Name (3R,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
Prediction Hob 0.0
Xlogp -5.3
Molecular Formula C60H98O30
Prediction Swissadme 0.0
Inchi Key MFDCBYLTQPABTR-SUJHCHJWSA-N
Fcsp3 0.95
Logs -2.336
Rotatable Bond Count 16.0
Logd 0.528
Compound Name Sorbifoliaside B
Prediction Hob Swissadme 0.0
Exact Mass 1298.61
Formal Charge 0.0
Monoisotopic Mass 1298.61
Hydrogen Bond Acceptor Count 30.0
Molecular Weight 1299.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Esol -3.49506680000001
Inchi InChI=1S/C60H98O30/c1-55(2)14-23-22-8-9-30-57(5)12-11-32(89-52-45(77)41(73)36(68)27(87-52)19-81-50-43(75)38(70)33(65)24(16-61)84-50)56(3,4)29(57)10-13-58(30,6)59(22,7)15-31(64)60(23,49(80)48(55)79)21-83-54-47(90-53-46(78)40(72)35(67)26(18-63)86-53)42(74)37(69)28(88-54)20-82-51-44(76)39(71)34(66)25(17-62)85-51/h8,23-30,32-54,61-63,65-80H,9-21H2,1-7H3/t23-,24+,25+,26+,27+,28+,29-,30+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54+,57-,58+,59+,60-/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

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