[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxypentoxy)oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,12aS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
PubChem CID: 100958093
Connections displayed (default: 10).
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| Topological Polar Surface Area | 405.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxypentoxy)oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,12aS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C53H86O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAQBBSIYPWGQLX-KJBSNVDDSA-N |
| Fcsp3 | 0.9056603773584906 |
| Logs | -2.697 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.0 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxypentoxy)oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,12aS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1106.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1106.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1107.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4976314000000057 |
| Inchi | InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)38(65)36(63)28(18-55)74-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-29-37(64)39(66)40(67)44(75-29)71-19-27(59)35(62)26(58)17-54/h7-8,23,26-46,54-69H,9-22H2,1-6H3/t23-,26?,27?,28-,29-,30-,31-,32-,33?,34+,35?,36-,37-,38+,39+,40-,41-,42-,43+,44-,45+,46+,48+,49+,50+,51-,52-,53-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OCC(C(C(CO)O)O)O)O)O)O)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients