[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 155548559
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| Compound Synonyms | CHEMBL4536297 |
|---|---|
| Topological Polar Surface Area | 510.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 101.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 39.0 |
| Iupac Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C68H110O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSWMAUIIOMZHKI-NNKZRMKDSA-N |
| Fcsp3 | 0.9558823529411764 |
| Logs | -3.094 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.027 |
| Compound Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1454.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1454.69 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1455.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 39.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.323489000000002 |
| Inchi | InChI=1S/C68H110O33/c1-26-37(74)41(78)45(82)56(93-26)97-49-33(73)22-90-59(51(49)99-58-47(84)50(98-60-52(85)68(87,24-69)25-92-60)48(27(2)94-58)96-55-44(81)39(76)32(72)21-89-55)101-61(86)67-16-14-62(3,4)18-29(67)28-10-11-36-64(7)19-30(70)53(63(5,6)35(64)12-13-66(36,9)65(28,8)15-17-67)100-57-46(83)42(79)40(77)34(95-57)23-91-54-43(80)38(75)31(71)20-88-54/h10,26-27,29-60,69-85,87H,11-25H2,1-9H3/t26-,27-,29-,30-,31-,32+,33+,34+,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-,64-,65+,66+,67-,68+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H](C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)C)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients