[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: 155521653
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| Compound Synonyms | CHEMBL4451985 |
|---|---|
| Topological Polar Surface Area | 742.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 149.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 53.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C101H162O48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJYCFZULMUUEAO-FIOGVEHESA-N |
| Fcsp3 | 0.8910891089108911 |
| Logs | -2.473 |
| Rotatable Bond Count | 39.0 |
| Logd | 1.192 |
| Compound Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(6S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | 2144.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2143.02 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 2144.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 54.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.878925799999994 |
| Inchi | InChI=1S/C101H162O48/c1-16-96(11,129)26-18-20-42(4)83(127)142-76-43(5)134-89(74(124)69(76)119)149-97(12,17-2)27-19-21-41(3)82(126)140-57-33-101(93(128)148-92-81(67(117)62(112)51(36-104)138-92)147-88-75(125)78(144-86-72(122)65(115)60(110)49(34-102)135-86)77(44(6)133-88)143-85-71(121)63(113)52(37-105)137-85)31-30-99(14)45(46(101)32-94(57,7)8)22-23-55-98(13)28-25-56(95(9,10)54(98)24-29-100(55,99)15)141-91-80(146-87-73(123)66(116)61(111)50(35-103)136-87)68(118)64(114)53(139-91)40-132-90-79(59(109)48(107)39-131-90)145-84-70(120)58(108)47(106)38-130-84/h16-17,20,22,41,43-44,46-81,84-92,102-125,129H,1-2,18-19,21,23-40H2,3-15H3/b42-20+/t41?,43-,44+,46+,47-,48+,49-,50-,51-,52+,53-,54+,55-,56+,57+,58+,59+,60-,61-,62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96-,97-,98+,99-,100-,101-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CCCC(C)C(=O)O[C@H]2C[C@@]3(CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)C(=O)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]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients