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1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,3R,4S,5S,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-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3,4-dihydroxy-3-methylbutan-2-one

PubChem CID: 101243284

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Prediction Swissadme 0.0
Topological Polar Surface Area 255.0
Hydrogen Bond Donor Count 9.0
Inchi Key KHFAHPBEWUVDKE-SBMZQEIYSA-N
Fcsp3 0.9767441860465116
Rotatable Bond Count 11.0
Heavy Atom Count 59.0
Compound Name 1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,3R,4S,5S,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-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3,4-dihydroxy-3-methylbutan-2-one
Prediction Hob Swissadme 0.0
Exact Mass 842.466
Formal Charge 0.0
Monoisotopic Mass 842.466
Isotope Atom Count 0.0
Molecular Complexity 1600.0
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 843.0
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 21.0
Iupac Name 1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,3R,4S,5S,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-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3,4-dihydroxy-3-methylbutan-2-one
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.241605400000005
Inchi InChI=1S/C43H70O16/c1-20-21(14-26(47)40(6,53)19-46)59-43(54-7)17-39(5)25-9-8-24-37(2,3)27(10-11-41(24)18-42(25,41)13-12-38(39,4)34(20)43)57-36-33(31(51)29(49)23(16-45)56-36)58-35-32(52)30(50)28(48)22(15-44)55-35/h20-25,27-36,44-46,48-53H,8-19H2,1-7H3/t20-,21+,22-,23-,24+,25+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,38-,39+,40?,41-,42+,43+/m1/s1
Smiles C[C@@H]1[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)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)C)OC)CC(=O)C(C)(CO)O
Xlogp 1.4
Defined Bond Stereocenter Count 0.0
Molecular Formula C43H70O16

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