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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-(hydroxymethyl)-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: 11434544

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Compound Synonyms CHEMBL455222
Topological Polar Surface Area 313.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1740.0
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-(hydroxymethyl)-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 -2.5
Molecular Formula C45H70O20
Prediction Swissadme 0.0
Inchi Key ZIMQWKHPEVYWCD-SZMHCWBVSA-N
Fcsp3 0.9333333333333332
Logs -2.84
Rotatable Bond Count 10.0
Logd 0.173
Compound Name (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-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 930.446
Formal Charge 0.0
Monoisotopic Mass 930.446
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 931.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -3.3459170000000036
Inchi InChI=1S/C45H70O20/c1-18-30-25(65-45(18)9-6-19(17-59-45)16-58-40-36(55)33(52)31(50)26(13-46)61-40)11-24-22-5-4-20-10-21(7-8-43(20,2)23(22)12-29(49)44(24,30)3)60-41-38(57)35(54)39(28(15-48)63-41)64-42-37(56)34(53)32(51)27(14-47)62-42/h4,18-19,21-28,30-42,46-48,50-57H,5-17H2,1-3H3/t18-,19-,21-,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)CO)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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