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(2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-2,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

PubChem CID: 162950907

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Topological Polar Surface Area 342.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 2140.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-2,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 2.6
Molecular Formula C53H84O21
Prediction Swissadme 0.0
Inchi Key WYIACBNMPUFEOY-VFZYLKKDSA-N
Fcsp3 0.8867924528301887
Logs -2.858
Rotatable Bond Count 12.0
Logd 1.368
Compound Name (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-2,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1056.55
Formal Charge 0.0
Monoisotopic Mass 1056.55
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1057.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 1.0
Esol -7.215650800000008
Inchi InChI=1S/C53H84O21/c1-11-22(2)44(67)70-31-19-48(4,5)16-25-24-12-13-29-50(8)17-26(56)42(49(6,7)28(50)14-15-51(29,9)52(24,10)18-30(57)53(25,31)21-55)74-47-41(73-46-37(63)35(61)33(59)27(20-54)69-46)39(38(64)40(72-47)43(65)66)71-45-36(62)34(60)32(58)23(3)68-45/h11-12,23,25-42,45-47,54-64H,13-21H2,1-10H3,(H,65,66)/b22-11-/t23-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-,40-,41+,42-,45-,46-,47-,50-,51+,52+,53-/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)C)C)C)O)CO)(C)C
Nring 8.0
Defined Bond Stereocenter Count 1.0

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