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(2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13R,14S,16S,17R)-6,16-dihydroxy-10,13,14-trimethyl-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 162869016

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Topological Polar Surface Area 318.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1580.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13R,14S,16S,17R)-6,16-dihydroxy-10,13,14-trimethyl-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.3
Molecular Formula C46H80O19
Prediction Swissadme 0.0
Inchi Key KLPOWBDZYSWOTE-GFZYISNRSA-N
Fcsp3 1.0
Logs -2.604
Rotatable Bond Count 13.0
Logd 2.067
Compound Name (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13R,14S,16S,17R)-6,16-dihydroxy-10,13,14-trimethyl-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 936.529
Formal Charge 0.0
Monoisotopic Mass 936.529
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 937.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -4.622087400000007
Inchi InChI=1S/C46H80O19/c1-18(2)40(65-42-38(58)34(54)31(51)20(4)61-42)26(49)12-19(3)30-27(50)15-46(7)23-14-25(48)24-13-21(8-10-44(24,5)22(23)9-11-45(30,46)6)62-43-39(59)36(56)33(53)29(64-43)17-60-41-37(57)35(55)32(52)28(16-47)63-41/h18-43,47-59H,8-17H2,1-7H3/t19-,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-,45-,46+/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@@]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)C)O)O)C(C)C)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

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