This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

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

PubChem CID: 11468851

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 354.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 2060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C52H84O22
Prediction Swissadme 0.0
Inchi Key RWMVNBVUBWHFEG-DUWBLAIHSA-N
Fcsp3 0.9423076923076924
Logs -3.148
Rotatable Bond Count 10.0
Logd 1.691
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1060.55
Formal Charge 0.0
Monoisotopic Mass 1060.55
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1061.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.948576400000002
Inchi InChI=1S/C52H84O22/c1-21-29(56)32(59)36(63)44(69-21)72-38-31(58)25(55)19-68-45(38)73-39-34(61)33(60)37(42(65)66)71-46(39)70-28-12-13-50(6)26(47(28,2)3)11-14-52(8)27(50)10-9-22-23-17-48(4,20-53)40(64)41(49(23,5)15-16-51(22,52)7)74-43-35(62)30(57)24(54)18-67-43/h9,21,23-41,43-46,53-64H,10-20H2,1-8H3,(H,65,66)/t21-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,43-,44-,45-,46+,48+,49+,50-,51+,52+/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]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@H]([C@H]8O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

Back to Browse   Back to Home