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(4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6R)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

PubChem CID: 23304614

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Prediction Swissadme 0.0
Topological Polar Surface Area 334.0
Hydrogen Bond Donor Count 12.0
Inchi Key BECKQSNYULYJHB-JQQFDTRHSA-N
Fcsp3 0.9423076923076924
Rotatable Bond Count 11.0
Heavy Atom Count 73.0
Compound Name (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6R)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1044.55
Formal Charge 0.0
Monoisotopic Mass 1044.55
Isotope Atom Count 0.0
Molecular Complexity 2010.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1045.2
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 23.0
Iupac Name (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5S,6R)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.921982600000005
Inchi InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,25?,26+,27-,28-,29?,30?,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50?,51-,52+/m1/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]3CC[C@]4(C([C@@]3(C)CO)CC[C@@]5(C4CC=C6C5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
Xlogp 0.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C52H84O21

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