[(2S,3R,4S,5S)-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-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 101660735
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| Topological Polar Surface Area | 433.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | [(2S,3R,4S,5S)-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-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 | -2.5 |
| Molecular Formula | C57H92O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLJSZTWPKCIBLG-YAHQMLFPSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -2.94 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.557 |
| Compound Name | [(2S,3R,4S,5S)-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-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 | 1208.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1208.58 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1209.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.838883200000006 |
| Inchi | InChI=1S/C57H92O27/c1-23-40(80-45-37(69)33(65)27(62)18-75-45)41(81-49-43(72)56(74,21-60)22-77-49)39(71)47(78-23)82-42-34(66)28(63)19-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-46-38(70)36(68)35(67)29(17-58)79-46)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53-,54+,55+,56+,57+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(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)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Altaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients