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(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 6325953

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Topological Polar Surface Area 318.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 68.0
Isotope Atom Count 0.0
Molecular Complexity 1860.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 22.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.1
Molecular Formula C49H80O19
Prediction Swissadme 0.0
Inchi Key IMTGLMLLKOOUQM-YOSAWNMDSA-N
Fcsp3 0.9183673469387756
Logs -3.254
Rotatable Bond Count 12.0
Logd 0.349
Compound Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-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 972.529
Formal Charge 0.0
Monoisotopic Mass 972.529
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 973.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -5.131992000000005
Inchi InChI=1S/C49H80O19/c1-23-32(56)39(67-43-40(36(60)34(58)27(20-52)65-43)68-41-37(61)35(59)33(57)26(19-51)64-41)38(62)42(63-23)66-31-10-11-45(3)28(46(31,4)21-53)9-12-47(5)29(45)8-7-24-25-17-44(2,15-16-50)13-14-49(25,22-54)30(55)18-48(24,47)6/h7-8,23,26-43,50-62H,9-22H2,1-6H3/t23-,26-,27-,28?,29?,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43+,44+,45+,46+,47-,48-,49?/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6C[C@](CCC6([C@@H](C[C@]54C)O)CO)(C)CCO)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

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