(2R,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 22524475
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | XRNWDZJBEMYAFL-DLOGNKFMSA-N |
| Fcsp3 | 0.9148936170212766 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 64.0 |
| Compound Name | (2R,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 912.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 912.508 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 913.1 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.543569600000004 |
| Inchi | InChI=1S/C47H76O17/c1-22-31(53)37(63-41-38(34(56)33(55)26(18-48)61-41)64-39-35(57)32(54)25(51)19-59-39)36(58)40(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2,1-7H3/t22-,25-,26-,27?,28?,29?,30?,31+,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,43?,44?,45?,46?,47?/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)C)C)C)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O |
| Xlogp | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C47H76O17 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients