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[(2R,3R,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6aR,6bS,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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: 162826520

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Prediction Swissadme 0.0
Topological Polar Surface Area 636.0
Hydrogen Bond Donor Count 22.0
Inchi Key AEPZIZXGVQDNGR-INBOFBDNSA-N
Fcsp3 0.9047619047619048
Rotatable Bond Count 27.0
Heavy Atom Count 125.0
Compound Name [(2R,3R,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6aR,6bS,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 1798.84
Formal Charge 0.0
Monoisotopic Mass 1798.84
Isotope Atom Count 0.0
Molecular Complexity 3710.0
Hydrogen Bond Acceptor Count 41.0
Molecular Weight 1799.9
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 46.0
Iupac Name [(2R,3R,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6aR,6bS,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 46.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -6.5654210000000095
Inchi InChI=1S/C84H134O41/c1-12-80(8,108)19-13-14-33(2)68(106)109-31-42-53(96)56(99)66(124-75-67(123-73-60(103)54(97)51(94)41(26-85)116-73)61(104)63(34(3)115-75)120-71-62(105)64(40(89)30-112-71)121-69-57(100)48(91)37(86)27-110-69)76(118-42)125-77(107)84-23-22-78(4,5)24-36(84)35-15-16-45-81(9)20-18-47(79(6,7)44(81)17-21-82(45,10)83(35,11)25-46(84)90)119-72-59(102)55(98)52(95)43(117-72)32-114-74-65(50(93)39(88)29-113-74)122-70-58(101)49(92)38(87)28-111-70/h12,14-15,34,36-67,69-76,85-105,108H,1,13,16-32H2,2-11H3/b33-14+/t34-,36+,37+,38-,39+,40-,41-,42+,43+,44-,45+,46-,47+,48-,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59+,60+,61+,62-,63+,64+,65-,66-,67-,69-,70-,71+,72-,73-,74-,75-,76-,80-,81-,82+,83+,84-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](O[C@@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@@]7(CC[C@@H](C([C@H]7CC[C@@]6([C@]5(C[C@H]4O)C)C)(C)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@@H](O8)CO[C@@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)(C)C)COC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O
Xlogp -4.2
Defined Bond Stereocenter Count 1.0
Molecular Formula C84H134O41

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