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(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[(14R,18R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 11968375

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Prediction Swissadme 0.0
Topological Polar Surface Area 315.0
Hydrogen Bond Donor Count 11.0
Inchi Key NXYBRVPQGZKAJB-WPLQKLGQSA-N
Fcsp3 1.0
Rotatable Bond Count 9.0
Heavy Atom Count 71.0
Compound Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[(14R,18R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1018.53
Formal Charge 0.0
Monoisotopic Mass 1018.53
Isotope Atom Count 0.0
Molecular Complexity 1840.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1019.2
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 21.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[(14R,18R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Total Atom Stereocenter Count 32.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.697247000000004
Inchi InChI=1S/C50H82O21/c1-19-9-12-50(63-17-19)20(2)32-29(71-50)15-27-25-8-7-23-13-24(14-31(49(23,6)26(25)10-11-48(27,32)5)68-45-40(60)38(58)36(56)30(16-51)67-45)66-46-41(61)42(34(54)22(4)65-46)69-47-43(35(55)28(52)18-62-47)70-44-39(59)37(57)33(53)21(3)64-44/h19-47,51-61H,7-18H2,1-6H3/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-,47-,48?,49?,50?/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)OC4C[C@H]5CCC6C(C5([C@@H](C4)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CCC8(C6CC9C8C(C1(O9)CCC(CO1)C)C)C)C)O)O)O)O)O)O
Xlogp 0.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C50H82O21

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