[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (3S,4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bR)-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]-3,4,5-trihydroxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-3-[(2E,6S)-6-[(2S,3R,4R,5S)-3-hydroxy-5-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 44584164
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL524318 |
|---|---|
| Topological Polar Surface Area | 821.0 |
| Hydrogen Bond Donor Count | 28.0 |
| Heavy Atom Count | 153.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 58.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (3S,4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bR)-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]-3,4,5-trihydroxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-3-[(2E,6S)-6-[(2S,3R,4R,5S)-3-hydroxy-5-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -8.5 |
| Molecular Formula | C100H160O53 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAKXMIQNJSJBRG-PBSDVJIDSA-N |
| Fcsp3 | 0.91 |
| Logs | -2.079 |
| Rotatable Bond Count | 36.0 |
| Logd | 0.093 |
| Compound Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (3S,4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bR)-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]-3,4,5-trihydroxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-3-[(2E,6S)-6-[(2S,3R,4R,5S)-3-hydroxy-5-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2209.99 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2208.98 |
| Hydrogen Bond Acceptor Count | 53.0 |
| Molecular Weight | 2210.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 58.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.787827399999991 |
| Inchi | InChI=1S/C100H160O53/c1-14-95(9,153-87-75(129)78(50(34-137-87)141-55(109)22-36(2)3)148-89-71(125)64(118)60(114)47(27-101)142-89)20-15-16-37(4)82(130)145-54-26-100(93(131)152-92-80(66(120)62(116)49(144-92)32-136-83-70(124)63(117)56(110)38(5)139-83)150-88-73(127)67(121)76(39(6)140-88)146-86-74(128)77(46(107)31-134-86)147-84-68(122)57(111)43(104)28-132-84)41(23-94(54,7)8)40-17-18-52-96(10)24-42(103)81(97(11,35-102)51(96)19-21-98(52,12)99(40,13)25-53(100)108)151-90-72(126)65(119)61(115)48(143-90)33-138-91-79(59(113)45(106)30-135-91)149-85-69(123)58(112)44(105)29-133-85/h14,16-17,36,38-39,41-54,56-81,83-92,101-108,110-129H,1,15,18-35H2,2-13H3/b37-16+/t38-,39-,41+,42-,43+,44+,45-,46+,47+,48+,49+,50-,51+,52+,53-,54-,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-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,95+,96-,97-,98+,99+,100+/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@]([C@@]5(C[C@@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)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)O)C)C)(C)C)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)CC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)/C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)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)O)O)O)O)O)O)O |
| Nring | 15.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients