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(2R,3R,4S,5S,6R)-2-[4-[(7S,8R,9S,10R,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,10-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylidenebutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 10396059

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Prediction Swissadme 0.0
Topological Polar Surface Area 328.0
Hydrogen Bond Donor Count 13.0
Inchi Key KHMNHEWRQXPLNO-XYSAACMGSA-N
Fcsp3 0.9555555555555556
Rotatable Bond Count 13.0
Heavy Atom Count 65.0
Compound Name (2R,3R,4S,5S,6R)-2-[4-[(7S,8R,9S,10R,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,10-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylidenebutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 934.477
Formal Charge 0.0
Monoisotopic Mass 934.477
Isotope Atom Count 0.0
Molecular Complexity 1640.0
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 935.1
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 22.0
Iupac Name (2R,3R,4S,5S,6R)-2-[4-[(7S,8R,9S,10R,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,10-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylidenebutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.388815400000004
Inchi InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h19-42,46-58H,1,5-17H2,2-4H3/t19-,20+,21-,22?,23?,24?,25?,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44+,45?/m0/s1
Smiles C[C@H]1[C@H]2C(CC3[C@@]2([C@@H](CC4C3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)OC1(CCC(=C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Xlogp -0.6
Defined Bond Stereocenter Count 0.0
Molecular Formula C45H74O20

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