[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 162960320
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C42H68O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UODQOYXKVYQATL-MPZMNCCLSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.116 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.178 |
| Compound Name | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.343256600000005 |
| Inchi | InChI=1S/C42H68O13/c1-21-28(45)30(47)32(49)34(52-21)55-36(51)42-16-14-37(2,3)18-23(42)22-8-9-26-38(4)12-11-27(54-35-33(50)31(48)29(46)24(19-43)53-35)39(5,20-44)25(38)10-13-41(26,7)40(22,6)15-17-42/h8,21,23-35,43-50H,9-20H2,1-7H3/t21-,23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caltha Polypetala (Plant) Rel Props:Source_db:cmaup_ingredients