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(4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-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: 11968920

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Topological Polar Surface Area 472.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 94.0
Isotope Atom Count 0.0
Molecular Complexity 2640.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-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 0.0
Xlogp -2.7
Molecular Formula C64H104O30
Prediction Swissadme 0.0
Inchi Key ZKVLLAKLFBZMOV-RHZSHXSPSA-N
Fcsp3 0.953125
Logs -2.836
Rotatable Bond Count 16.0
Logd 0.219
Compound Name (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-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 1352.66
Formal Charge 0.0
Monoisotopic Mass 1352.66
Hydrogen Bond Acceptor Count 30.0
Molecular Weight 1353.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 37.0
Total Bond Stereocenter Count 0.0
Esol -5.4621372
Inchi InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28?,29-,30-,31+,32+,33?,34?,35-,36-,37+,38-,39-,40+,41-,42+,43+,44-,45+,46+,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,60-,61+,62?,63+,64-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@@H]([C@@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H](CO[C@H]5O[C@H]6CC[C@]7(C([C@@]6(C)CO)CC[C@@]8(C7CC=C9C8(CC[C@@]1(C9CC(CC1)(C)C)C(=O)O)C)C)C)O)O)C)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 0.0

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