(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aS,8S,8aS,14R,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6a,6b,7,8,9,10,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 6324861
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aS,8S,8aS,14R,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6a,6b,7,8,9,10,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C41H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFNFYRKFDGIFKZ-LHQGAPOWSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -6.968 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.117 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aS,8S,8aS,14R,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6a,6b,7,8,9,10,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 785.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2087822000000035 |
| Inchi | InChI=1S/C41H68O14/c1-19-28(47)33(55-35-31(50)30(49)29(48)24(16-42)53-35)32(51)36(52-19)54-27-8-10-39(5)25(40(27,6)17-43)7-9-38(4)21-14-26(46)41(18-44)12-11-37(2,3)15-22(41)20(21)13-23(45)34(38)39/h15,19-21,23-36,42-51H,7-14,16-18H2,1-6H3/t19-,20?,21?,23-,24-,25?,26+,27+,28+,29-,30+,31-,32-,33+,34?,35+,36+,38+,39+,40+,41-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3[C@@H](CC5C4C[C@@H]([C@@]6(C5=CC(CC6)(C)C)CO)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients