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(3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid

PubChem CID: 101674000

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Prediction Swissadme 0.0
Topological Polar Surface Area 340.0
Hydrogen Bond Donor Count 11.0
Inchi Key UZZHFFXHJXQVRT-VUPWRVECSA-N
Fcsp3 0.9215686274509804
Rotatable Bond Count 15.0
Heavy Atom Count 73.0
Compound Name (3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1044.51
Formal Charge 0.0
Monoisotopic Mass 1044.51
Isotope Atom Count 0.0
Molecular Complexity 2000.0
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1045.2
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 27.0
Iupac Name (3S)-3-hydroxy-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.8198098000000025
Inchi InChI=1S/C51H80O22/c1-22-35-30(73-51(22)13-8-24(21-66-51)20-65-34(56)17-48(3,64)16-33(54)55)15-29-27-7-6-25-14-26(9-11-49(25,4)28(27)10-12-50(29,35)5)68-47-44(72-45-40(61)38(59)36(57)23(2)67-45)42(63)43(32(19-53)70-47)71-46-41(62)39(60)37(58)31(18-52)69-46/h6,22-24,26-32,35-47,52-53,57-64H,7-21H2,1-5H3,(H,54,55)/t22-,23-,24-,26-,27+,28-,29-,30-,31+,32+,35-,36-,37+,38+,39-,40+,41+,42-,43+,44+,45-,46-,47+,48-,49-,50-,51+/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[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@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@H](CO9)COC(=O)C[C@](C)(CC(=O)O)O
Xlogp -0.8
Defined Bond Stereocenter Count 0.0
Molecular Formula C51H80O22

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