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(3S)-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

PubChem CID: 162920276

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Topological Polar Surface Area 261.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 62.0
Isotope Atom Count 0.0
Molecular Complexity 1680.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 22.0
Iupac Name (3S)-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C45H70O17
Prediction Swissadme 0.0
Inchi Key KRFYMPRAIPKTAI-AJFOCJOWSA-N
Fcsp3 0.9111111111111112
Logs -3.583
Rotatable Bond Count 12.0
Logd 1.732
Compound Name (3S)-5-[[(1S,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 882.461
Formal Charge 0.0
Monoisotopic Mass 882.461
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 883.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Esol -5.3607356
Inchi InChI=1S/C45H70O17/c1-21-33-29(62-45(21)13-8-23(20-57-45)19-56-32(49)17-42(3,55)16-31(47)48)15-28-26-7-6-24-14-25(9-11-43(24,4)27(26)10-12-44(28,33)5)59-41-39(37(53)35(51)30(18-46)60-41)61-40-38(54)36(52)34(50)22(2)58-40/h6,21-23,25-30,33-41,46,50-55H,7-20H2,1-5H3,(H,47,48)/t21-,22-,23-,25-,26+,27-,28-,29-,30+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42-,43-,44-,45+/m0/s1
Smiles C[C@H]1[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)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18CC[C@H](CO8)COC(=O)C[C@](C)(CC(=O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

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