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(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one

PubChem CID: 101991752

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Prediction Swissadme 0.0
Topological Polar Surface Area 580.0
Hydrogen Bond Donor Count 21.0
Inchi Key IMDVEXVWVKJLBU-BYSQVQESSA-N
Fcsp3 0.9852941176470588
Rotatable Bond Count 22.0
Heavy Atom Count 105.0
Compound Name (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
Prediction Hob Swissadme 0.0
Exact Mass 1520.69
Formal Charge 0.0
Monoisotopic Mass 1520.69
Isotope Atom Count 0.0
Molecular Complexity 2850.0
Hydrogen Bond Acceptor Count 37.0
Molecular Weight 1521.6
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 46.0
Iupac Name (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
Total Atom Stereocenter Count 46.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.1851634000000084
Inchi InChI=1S/C68H112O37/c1-22(20-91-59-49(85)44(80)41(77)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-63-52(88)46(82)55(35(18-71)98-63)101-64-53(89)47(83)56(36(19-72)99-64)102-65-58(104-60-48(84)40(76)31(73)21-92-60)57(42(78)34(17-70)97-65)103-62-51(87)45(81)54(25(4)94-62)100-61-50(86)43(79)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3/t22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36-,38+,39+,40+,41-,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56-,57+,58-,59-,60+,61+,62+,63-,64+,65+,66+,67-,68-/m1/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Xlogp -7.4
Defined Bond Stereocenter Count 0.0
Molecular Formula C68H112O37

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