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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

PubChem CID: 21604211

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Compound Synonyms CHEMBL509703
Topological Polar Surface Area 409.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 93.0
Isotope Atom Count 0.0
Molecular Complexity 2770.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 3.4
Molecular Formula C66H94O27
Prediction Swissadme 0.0
Inchi Key YAQQADBFDRZBQA-FBFXSFAESA-N
Fcsp3 0.7727272727272727
Logs -3.901
Rotatable Bond Count 19.0
Logd 1.593
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1318.6
Formal Charge 0.0
Monoisotopic Mass 1318.6
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1319.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 1.0
Esol -8.943738135483875
Inchi InChI=1S/C66H94O27/c1-29-42(72)44(74)48(78)56(84-29)92-54-53(86-31(3)69)50(89-41(71)18-13-32-11-14-33(83-10)15-12-32)30(2)85-59(54)93-60(82)66-24-23-61(4,5)25-35(66)34-16-17-38-62(6)21-20-40(63(7,28-68)37(62)19-22-64(38,8)65(34,9)26-39(66)70)88-58-52(47(77)46(76)51(90-58)55(80)81)91-57-49(79)45(75)43(73)36(27-67)87-57/h11-16,18,28-30,35-40,42-54,56-59,67,70,72-79H,17,19-27H2,1-10H3,(H,80,81)/b18-13+/t29-,30+,35-,36+,37+,38+,39+,40-,42-,43-,44+,45-,46-,47-,48+,49+,50-,51-,52+,53-,54+,56-,57-,58+,59-,62-,63-,64+,65+,66+/m0/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]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)OC(=O)C)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Silene Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients
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