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methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-5-[(Z)-3-methylpent-2-enoyl]oxy-4-[(E)-3-methylpent-2-enoyl]oxyoxan-2-yl]oxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

PubChem CID: 71719152

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Compound Synonyms CHEMBL2313345
Topological Polar Surface Area 363.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 87.0
Isotope Atom Count 0.0
Molecular Complexity 2600.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-5-[(Z)-3-methylpent-2-enoyl]oxy-4-[(E)-3-methylpent-2-enoyl]oxyoxan-2-yl]oxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Prediction Hob 0.0
Xlogp 5.4
Molecular Formula C63H98O24
Prediction Swissadme 0.0
Inchi Key GBOBPCWXRIERFR-HQTXEZGNSA-N
Fcsp3 0.8412698412698413
Logs -3.72
Rotatable Bond Count 20.0
Logd 2.836
Compound Name methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-5-[(Z)-3-methylpent-2-enoyl]oxy-4-[(E)-3-methylpent-2-enoyl]oxyoxan-2-yl]oxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1238.64
Formal Charge 0.0
Monoisotopic Mass 1238.64
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1239.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 2.0
Esol -9.6255086
Inchi InChI=1S/C63H98O24/c1-15-28(3)23-38(67)83-46-30(5)79-56(45(74)47(46)84-39(68)24-29(4)16-2)87-52-53(80-31(6)66)63(27-65)33(25-58(52,7)8)32-17-18-36-60(11)21-20-37(59(9,10)35(60)19-22-61(36,12)62(32,13)50(75)51(63)76)82-57-49(43(72)42(71)48(85-57)54(77)78-14)86-55-44(73)41(70)40(69)34(26-64)81-55/h17,23-24,30,33-37,40-53,55-57,64-65,69-76H,15-16,18-22,25-27H2,1-14H3/b28-23-,29-24+/t30-,33+,34-,35+,36-,37+,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50+,51-,52+,53+,55+,56+,57-,60+,61-,62+,63+/m1/s1
Smiles CC/C(=C\C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C=C(\C)/CC)O)O[C@H]2[C@@H]([C@]3([C@@H](CC2(C)C)C4=CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4([C@H]([C@H]3O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C)C)/C
Nring 8.0
Defined Bond Stereocenter Count 2.0

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