[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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: 155520284
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| Compound Synonyms | CHEMBL4448834 |
|---|---|
| Topological Polar Surface Area | 490.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 100.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 38.0 |
| 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-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Is Pains | False |
| Molecular Formula | C68H110O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBPXYVJHZMCTQW-HYRWWAMRSA-N |
| Fcsp3 | 0.9558823529411764 |
| Rotatable Bond Count | 17.0 |
| 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-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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 | 1438.7 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1438.7 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1439.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8416952 |
| Inchi | InChI=1S/C68H110O32/c1-27-38(73)42(77)45(80)56(92-27)97-50-33(72)23-88-55(47(50)82)96-49-28(2)93-58(48(83)51(49)98-60-53(84)68(86,25-69)26-91-60)99-52-40(75)32(71)22-89-59(52)100-61(85)67-18-16-62(3,4)20-30(67)29-10-11-36-64(7)14-13-37(63(5,6)35(64)12-15-66(36,9)65(29,8)17-19-67)95-57-46(81)43(78)41(76)34(94-57)24-90-54-44(79)39(74)31(70)21-87-54/h10,27-28,30-60,69-84,86H,11-26H2,1-9H3/t27-,28-,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)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O[C@@H]5[C@H]([C@@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(CC[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)C)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients