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(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

PubChem CID: 11182156

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Compound Synonyms CHEMBL444418
Topological Polar Surface Area 293.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1720.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
Prediction Hob 0.0
Xlogp -1.5
Molecular Formula C45H70O19
Prediction Swissadme 0.0
Inchi Key LVSQNJFSNSFJQF-FAWHBWOFSA-N
Fcsp3 0.9333333333333332
Logs -2.996
Rotatable Bond Count 9.0
Logd 0.766
Compound Name (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
Prediction Hob Swissadme 0.0
Exact Mass 914.451
Formal Charge 0.0
Monoisotopic Mass 914.451
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 915.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -3.9805232000000057
Inchi InChI=1S/C45H70O19/c1-18-30-26(64-45(18)10-7-20(17-58-45)16-57-40-36(54)33(51)31(49)27(14-46)61-40)12-25-23-6-5-21-11-22(8-9-43(21,3)24(23)13-29(48)44(25,30)4)60-41-38(56)35(53)39(19(2)59-41)63-42-37(55)34(52)32(50)28(15-47)62-42/h5,18-20,22-28,30-42,46-47,49-56H,6-17H2,1-4H3/t18-,19+,20-,22-,23+,24-,25-,26-,27+,28+,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]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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