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[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate

PubChem CID: 101743841

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Topological Polar Surface Area 257.0
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 24.0
Iupac Name [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate
Prediction Hob 0.0
Xlogp 1.7
Molecular Formula C48H76O19
Prediction Swissadme 0.0
Inchi Key MLBXHLPLQLRNTN-MALHCKPXSA-N
Fcsp3 0.9375
Logs -4.269
Rotatable Bond Count 16.0
Logd 2.57
Compound Name [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate
Prediction Hob Swissadme 0.0
Exact Mass 956.498
Formal Charge 0.0
Monoisotopic Mass 956.498
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 957.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -5.776525400000003
Inchi InChI=1S/C48H76O19/c1-11-21(2)42(56)64-39-40-45(7)15-13-27(18-26(45)12-16-47(40)48(67-47)17-14-28(22(3)50)46(48,8)41(39)61-25(6)51)62-31-19-29(57-9)36(23(4)59-31)65-44-35(55)38(58-10)37(24(5)60-44)66-43-34(54)33(53)32(52)30(20-49)63-43/h21,23-24,26-41,43-44,49,52-55H,11-20H2,1-10H3/t21?,23-,24-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,43+,44+,45+,46+,47+,48-/m1/s1
Smiles CCC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)C
Nring 8.0
Defined Bond Stereocenter Count 0.0

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