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[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[(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,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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: 102094667

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 677.0
Hydrogen Bond Donor Count 24.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCCCCCC1CCCCC1CC1CCCCC1)CC1CCC2C3CCC4C5CCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)CC5CCC4C3CCC2(C(C)CC2CC(CCC3CCCCC3)CCC2CC2CCCCC2)C1
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@]CC/C=C/C=O)O[C@H]C[C@]C=O)O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))[C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))))))))))[C@@H]6CC%10C)C)))))C)))))))))C)))))C=C))C)))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O
Heavy Atom Count 128.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(CCCCCOC1OCCCC1OC1CCCCO1)OC1CCC2C3CCC4C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC4C3CCC2(C(O)OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)C1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 3810.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 48.0
Iupac Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[(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,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -5.6
Gsk 4 400 Rule False
Molecular Formula C85H136O43
Scaffold Graph Node Bond Level O=C(C=CCCCOC1OCCCC1OC1CCCCO1)OC1CCC2C3=CCC4C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC4C3CCC2(C(=O)OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)C1
Inchi Key JDBRROFHWPVSFD-OWMANMSFSA-N
Rotatable Bond Count 28.0
Synonyms acaciaside b
Functional Groups C/C=C(C)C(=O)OC, C=CC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@H](C)OC(C)=O
Compound Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-10-[(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,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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
Exact Mass 1844.85
Formal Charge 0.0
Monoisotopic Mass 1844.85
Hydrogen Bond Acceptor Count 43.0
Molecular Weight 1846.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 48.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C85H136O43/c1-12-81(8,128-77-68(58(102)53(97)40(26-87)119-77)126-74-63(107)51(95)38(90)29-114-74)19-13-14-32(2)69(110)122-47-24-85(78(111)127-76-67(125-73-62(106)50(94)37(89)28-113-73)60(104)55(99)42(121-76)30-115-70-64(108)56(100)48(92)33(3)117-70)35(22-79(47,4)5)34-15-16-44-82(9)20-18-46(80(6,7)43(82)17-21-83(44,10)84(34,11)23-45(85)91)123-75-66(124-72-61(105)49(93)36(88)27-112-72)59(103)54(98)41(120-75)31-116-71-65(109)57(101)52(96)39(25-86)118-71/h12,14-15,33,35-68,70-77,86-109H,1,13,16-31H2,2-11H3/b32-14+/t33-,35-,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+,68+,70+,71+,72-,73-,74-,75-,76-,77-,81+,82-,83+,84+,85+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)[C@]34C[C@@H](C(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]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C)(C)C)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)/C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Auriculiformis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145
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