[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,8aS,9S,12aS,14bS)-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 44451458
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| Compound Synonyms | CHEMBL261873 |
|---|---|
| Topological Polar Surface Area | 369.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,8aS,9S,12aS,14bS)-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C56H88O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQDDJPUBPHMFHX-PJJISFTGSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.017 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.91 |
| Compound Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aS,6bR,8aS,9S,12aS,14bS)-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1144.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1144.57 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1145.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.723435199999996 |
| Inchi | InChI=1S/C56H88O24/c1-22-25-11-14-54(7)32(53(25,6)13-12-28(22)57)10-9-26-27-17-52(4,5)15-16-56(27,33(60)18-55(26,54)8)51(70)80-50-45(37(64)34(61)23(2)74-50)79-49-41(68)38(65)43(24(3)75-49)77-48-42(69)44(30(59)20-72-48)78-47-40(67)36(63)31(21-73-47)76-46-39(66)35(62)29(58)19-71-46/h9,22-25,27,29-50,58-69H,10-21H2,1-8H3/t22-,23+,24-,25-,27-,29-,30+,31-,32?,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48-,49-,50-,53-,54+,55+,56+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@@]3(C([C@]2(CCC1=O)C)CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O)C)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gypsophila Oldhamiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all