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[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate

PubChem CID: 71574223

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Compound Synonyms CHEMBL2313347
Topological Polar Surface Area 351.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 79.0
Isotope Atom Count 0.0
Molecular Complexity 2310.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C57H90O22
Prediction Swissadme 0.0
Inchi Key RROOJJQJLKNDOG-MUSQCIEOSA-N
Fcsp3 0.8596491228070176
Logs -3.058
Rotatable Bond Count 16.0
Logd 1.952
Compound Name [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1126.59
Formal Charge 0.0
Monoisotopic Mass 1126.59
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1127.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 2.0
Esol -7.342115000000002
Inchi InChI=1S/C57H90O22/c1-12-25(3)47(70)78-45-46(79-48(71)26(4)13-2)57(24-60)28(20-52(45,5)6)27-14-15-33-54(9)18-17-34(53(7,8)32(54)16-19-55(33,10)56(27,11)43(68)44(57)69)76-51-42(77-50-40(66)36(62)30(22-59)74-50)39(65)37(63)31(75-51)23-72-49-41(67)38(64)35(61)29(21-58)73-49/h12-14,28-46,49-51,58-69H,15-24H2,1-11H3/b25-12-,26-13-/t28-,29+,30-,31+,32-,33+,34-,35+,36-,37+,38-,39-,40+,41+,42+,43-,44+,45-,46-,49+,50-,51-,54-,55+,56-,57-/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C
Nring 8.0
Defined Bond Stereocenter Count 2.0

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