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(6R,7R)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-4-methoxy-5-[(2S,4S,5R,6S)-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]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

PubChem CID: 101167806

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Topological Polar Surface Area 244.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1600.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name (6R,7R)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-4-methoxy-5-[(2S,4S,5R,6S)-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]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
Prediction Hob 0.0
Xlogp 1.4
Molecular Formula C46H70O18
Prediction Swissadme 0.0
Inchi Key CPUVYWYAIUVMMX-YHVBOGKKSA-N
Fcsp3 0.8478260869565217
Logs -3.44
Rotatable Bond Count 12.0
Logd 1.724
Compound Name (6R,7R)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-4-methoxy-5-[(2S,4S,5R,6S)-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]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
Prediction Hob Swissadme 0.0
Exact Mass 910.456
Formal Charge 0.0
Monoisotopic Mass 910.456
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 911.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 23.0
Total Bond Stereocenter Count 0.0
Esol -5.604810100000003
Inchi InChI=1S/C46H70O18/c1-20-25(12-13-56-20)26-10-11-28-27(38(26)50)9-8-24-14-31(30(49)18-46(24,28)5)60-35-15-29(48)42(21(2)57-35)62-36-16-32(54-6)43(22(3)58-36)63-37-17-33(55-7)44(23(4)59-37)64-45-41(53)40(52)39(51)34(19-47)61-45/h8,12-13,21-23,26-37,39-45,47-49,51-53H,9-11,14-19H2,1-7H3/t21-,22+,23+,26?,27?,28?,29+,30-,31-,32-,33+,34-,35+,36-,37+,39-,40+,41-,42-,43+,44-,45+,46?/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CCC4C(C3(C[C@H]2O)C)CCC(C4=O)C5=C(OC=C5)C)O)O[C@@H]6C[C@H]([C@H]([C@@H](O6)C)O[C@H]7C[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)OC
Nring 8.0
Defined Bond Stereocenter Count 0.0

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