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Sutherlandioside A

PubChem CID: 25137460

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Compound Synonyms SUTHERLANDIOSIDE A, (2S,3R,4S,5S,6R)-2-((3S,6R)-6-((1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo(10.6.1.01,14.03,11.06,10)nonadec-3-en-7-yl)-3-hydroxy-2-methylheptan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[(3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadec-3-en-7-yl]-3-hydroxy-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL454699, 1055329-46-8
Prediction Swissadme 0.0
Topological Polar Surface Area 169.0
Hydrogen Bond Donor Count 7.0
Inchi Key IJIRIYRJOZNSDB-BFVISSDDSA-N
Fcsp3 0.9444444444444444
Rotatable Bond Count 8.0
Heavy Atom Count 46.0
Compound Name Sutherlandioside A
Prediction Hob Swissadme 0.0
Exact Mass 652.419
Formal Charge 0.0
Monoisotopic Mass 652.419
Isotope Atom Count 0.0
Molecular Complexity 1170.0
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 652.9
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 16.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(3S,6R)-6-[(1S,6R,7R,10S,11R,12S,14S,16R,18S)-16,18-dihydroxy-6,10,15,15-tetramethyl-19-oxapentacyclo[10.6.1.01,14.03,11.06,10]nonadec-3-en-7-yl]-3-hydroxy-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.048169200000004
Inchi InChI=1S/C36H60O10/c1-18(8-9-24(38)33(4,5)46-31-30(43)29(42)28(41)22(17-37)44-31)20-11-13-35(7)27-19(10-12-34(20,35)6)16-36-23(14-21(27)45-36)32(2,3)25(39)15-26(36)40/h10,18,20-31,37-43H,8-9,11-17H2,1-7H3/t18-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,34-,35+,36+/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)O)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@H]3[C@@H]5C[C@@H]6[C@](C4)(O5)[C@H](C[C@H](C6(C)C)O)O)C)C
Xlogp 2.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C36H60O10

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