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[(2S,3R,4S,5S,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

PubChem CID: 162860253

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Topological Polar Surface Area 324.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1640.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name [(2S,3R,4S,5S,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
Prediction Hob 0.0
Xlogp -0.1
Molecular Formula C47H80O20
Prediction Swissadme 0.0
Inchi Key ZQWDXANAMYNNIP-KJORUNKISA-N
Fcsp3 0.9787234042553192
Logs -3.317
Rotatable Bond Count 15.0
Logd 0.944
Compound Name [(2S,3R,4S,5S,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 964.524
Formal Charge 0.0
Monoisotopic Mass 964.524
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 965.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -4.777149400000007
Inchi InChI=1S/C47H80O20/c1-18(2)41(67-45-40(60)42(63-21(5)49)33(53)20(4)62-45)29(52)12-19(3)32-28(51)15-25-23-14-27(50)26-13-22(8-10-46(26,6)24(23)9-11-47(25,32)7)64-44-39(59)37(57)35(55)31(66-44)17-61-43-38(58)36(56)34(54)30(16-48)65-43/h18-20,22-45,48,50-60H,8-17H2,1-7H3/t19-,20-,22+,23-,24+,25+,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](C[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)O)O)C(C)C)O)OC(=O)C)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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