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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-17-[(2R,4R,5S)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 66553742

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Topological Polar Surface Area 318.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1500.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-17-[(2R,4R,5S)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.1
Molecular Formula C44H76O19
Prediction Swissadme 0.0
Inchi Key RLSKOJJAZKQLNY-BODRRBQRSA-N
Fcsp3 1.0
Logs -4.42
Rotatable Bond Count 13.0
Logd 0.067
Compound Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-17-[(2R,4R,5S)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 908.498
Formal Charge 0.0
Monoisotopic Mass 908.498
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 909.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -3.9315526000000074
Inchi InChI=1S/C44H76O19/c1-17(2)39(63-41-36(55)31(50)27(49)15-58-41)26(48)10-18(3)30-25(47)13-22-20-12-24(46)23-11-19(6-8-43(23,4)21(20)7-9-44(22,30)5)60-42-38(57)35(54)33(52)29(62-42)16-59-40-37(56)34(53)32(51)28(14-45)61-40/h17-42,45-57H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,44+/m1/s1
Smiles C[C@H](C[C@H]([C@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)[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
Nring 3.0
Defined Bond Stereocenter Count 0.0

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