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

PubChem CID: 71720368

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Compound Synonyms CHEMBL2313344
Topological Polar Surface Area 463.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 94.0
Isotope Atom Count 0.0
Molecular Complexity 2670.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aR,9R,10R,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp -1.6
Molecular Formula C65H106O29
Prediction Swissadme 0.0
Inchi Key WKSBRIPQQJDVOR-NSPTYMJMSA-N
Fcsp3 0.9230769230769232
Logs -2.416
Rotatable Bond Count 18.0
Logd 1.356
Compound Name [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aR,9R,10R,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (Z)-2-methylbut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1350.68
Formal Charge 0.0
Monoisotopic Mass 1350.68
Hydrogen Bond Acceptor Count 29.0
Molecular Weight 1351.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 1.0
Esol -6.048710800000004
Inchi InChI=1S/C65H106O29/c1-11-26(2)54(83)93-50-41(72)33(24-85-56-47(78)44(75)39(70)31(22-67)89-56)90-58(49(50)80)92-36-15-16-62(8)34(61(36,6)7)14-17-64(10)35(62)13-12-28-29-20-60(4,5)52(81)53(82)65(29,19-18-63(28,64)9)25-86-59-51(94-57-48(79)42(73)37(68)27(3)87-57)45(76)40(71)32(91-59)23-84-55-46(77)43(74)38(69)30(21-66)88-55/h11-12,27,29-53,55-59,66-82H,13-25H2,1-10H3/b26-11-/t27-,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-,55+,56+,57-,58-,59+,62-,63+,64+,65-/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC([C@H]([C@@H]6O)O)(C)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 1.0

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