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

PubChem CID: 162976116

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Topological Polar Surface Area 298.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1540.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C45H76O18
Prediction Swissadme 0.0
Inchi Key FNVNBLBQMAVDDR-QVGHAAFWSA-N
Fcsp3 0.9555555555555556
Logs -3.011
Rotatable Bond Count 14.0
Logd 2.628
Compound Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 904.503
Formal Charge 0.0
Monoisotopic Mass 904.503
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 905.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -4.741727000000006
Inchi InChI=1S/C45H76O18/c1-19(2)27(60-43-40(57)36(53)33(50)29(17-47)62-43)9-6-20(3)31-26(48)15-25-23-8-7-21-14-22(10-12-44(21,4)24(23)11-13-45(25,31)5)59-42-39(56)37(54)34(51)30(63-42)18-58-41-38(55)35(52)32(49)28(16-46)61-41/h7,19-20,22-43,46-57H,6,8-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45+/m1/s1
Smiles C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[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)C)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

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