(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5321070
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C42H68O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJOICZBWYBGOOZ-PPOCTZHHSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.945 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.052 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.471 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 765.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0991628000000055 |
| Inchi | InChI=1S/C42H68O12/c1-22-29(46)34(54-35-32(49)31(48)30(47)25(19-43)52-35)33(50)36(51-22)53-28-11-12-38(4)26(39(28,5)20-44)10-13-41(7)27(38)9-8-23-24-18-37(2,3)14-16-42(24,21-45)17-15-40(23,41)6/h8-9,22,25-36,43-50H,10-21H2,1-7H3/t22-,25-,26?,27?,28?,29+,30-,31+,32-,33-,34+,35+,36+,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(CCC54C)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients