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(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

PubChem CID: 102351463

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Topological Polar Surface Area 238.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1800.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
Prediction Hob 0.0
Xlogp 1.0
Molecular Formula C48H74O19
Prediction Swissadme 0.0
Inchi Key WIFUKUGUMCYTEB-IWJBYVLDSA-N
Fcsp3 0.8958333333333334
Logs -4.538
Rotatable Bond Count 11.0
Logd 2.439
Compound Name (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
Prediction Hob Swissadme 0.0
Exact Mass 954.482
Formal Charge 0.0
Monoisotopic Mass 954.482
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 955.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -5.6467262000000025
Inchi InChI=1S/C48H74O19/c1-21-42(65-36-15-32(56-7)43(22(2)61-36)66-37-16-33(57-8)44(23(3)62-37)67-46-41(53)40(52)39(51)34(18-49)64-46)31(55-6)14-30(60-21)27-13-25-10-11-26-28(47(25,4)17-29(27)50)12-9-24-19-58-48(5)38(24)35(20-59-48)63-45(26)54/h10,19,21-23,26-44,46,49-53H,9,11-18,20H2,1-8H3/t21-,22+,23-,26-,27-,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,44-,46+,47+,48+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC4=O)C)OC)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)OC
Nring 9.0
Defined Bond Stereocenter Count 0.0

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