(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21550607
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | FYAVFZQYWZTTHX-CJBBSHLFSA-N |
| Fcsp3 | 0.9047619047619048 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.461 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.965250400000004 |
| Inchi | InChI=1S/C42H68O14/c1-21-29(48)34(56-35-32(51)31(50)30(49)24(17-43)54-35)33(52)36(53-21)55-28-10-11-38(3)25(39(28,4)19-45)9-12-40(5)26(38)8-7-22-23-15-37(2,18-44)13-14-42(23,20-46)27(47)16-41(22,40)6/h7-8,21,24-36,43-52H,9-20H2,1-6H3/t21-,24-,25?,26?,27?,28?,29+,30-,31-,32-,33-,34-,35+,36+,37?,38?,39?,40?,41?,42?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)CO)C)C)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Xlogp | 1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H68O14 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients