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

PubChem CID: 10953146

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Topological Polar Surface Area 284.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 68.0
Isotope Atom Count 0.0
Molecular Complexity 1730.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C48H80O20
Prediction Swissadme 0.0
Inchi Key BTLNMUKZJKKYNI-PTZSSQCRSA-N
Fcsp3 0.9583333333333334
Logs -3.636
Rotatable Bond Count 13.0
Logd 1.876
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,8R,9S,10R,11S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 976.524
Formal Charge 0.0
Monoisotopic Mass 976.524
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 977.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -4.712717600000003
Inchi InChI=1S/C48H80O20/c1-20(50)26-13-15-48(57)27-11-10-24-16-25(12-14-46(24,5)33(27)35(52)43(56)47(26,48)6)64-31-17-28(58-7)39(21(2)61-31)66-32-18-29(59-8)40(22(3)62-32)67-45-38(55)42(60-9)41(23(4)63-45)68-44-37(54)36(53)34(51)30(19-49)65-44/h10,20-23,25-45,49-57H,11-19H2,1-9H3/t20-,21-,22-,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43?,44+,45+,46+,47+,48+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC=C3C2)[C@]5(CC[C@@H]([C@]5(C([C@H]4O)O)C)[C@@H](C)O)O)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([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)O)OC
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Dregea Volubilis (Plant) Rel Props:Source_db:cmaup_ingredients
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