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[2,3,4-trihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl] (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate

PubChem CID: 11968927

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Topological Polar Surface Area 405.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 77.0
Isotope Atom Count 0.0
Molecular Complexity 2140.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 23.0
Iupac Name [2,3,4-trihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl] (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
Prediction Hob 0.0
Xlogp -2.8
Molecular Formula C53H86O24
Prediction Swissadme 0.0
Inchi Key GLDNTNLVJDTUEO-ZHWUXZEVSA-N
Fcsp3 0.9056603773584906
Logs -3.39
Rotatable Bond Count 17.0
Logd 2.378
Compound Name [2,3,4-trihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl] (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1106.55
Formal Charge 0.0
Monoisotopic Mass 1106.55
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1107.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -3.850431400000006
Inchi InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)39(66)37(64)29(18-55)75-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-27(59)35(62)26(58)19-71-44-40(67)38(65)36(63)28(17-54)74-44/h7-8,23,26-46,54-69H,9-22H2,1-6H3/t23-,26?,27?,28+,29+,30?,31?,32+,33-,34+,35?,36+,37+,38-,39-,40+,41+,42+,43+,44+,45-,46-,48-,49-,50-,51+,52+,53+/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OCC(C(C(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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