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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6aS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 11968759

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Prediction Swissadme 0.0
Topological Polar Surface Area 374.0
Hydrogen Bond Donor Count 14.0
Inchi Key MROYUZKXUGPCPD-IIFIUEKJSA-N
Fcsp3 0.9444444444444444
Rotatable Bond Count 13.0
Heavy Atom Count 77.0
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6aS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1104.57
Formal Charge 0.0
Monoisotopic Mass 1104.57
Isotope Atom Count 0.0
Molecular Complexity 2110.0
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1105.3
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 21.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6aS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.401705000000005
Inchi InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24?,25-,26-,27-,28-,29?,30?,31?,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45+,46+,47+,51?,52-,53?,54?/m1/s1
Smiles C[C@@]12CCC3(CCC(CC3C1=CCC4C2(CCC5C4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Xlogp 0.9
Defined Bond Stereocenter Count 0.0
Molecular Formula C54H88O23

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