[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(3,4,5-trihydroxybenzoyl)oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 101548078
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(3,4,5-trihydroxybenzoyl)oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C43H62O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABGZLUPZDXEGLQ-PTIGYBAWSA-N |
| Fcsp3 | 0.7674418604651163 |
| Logs | -3.274 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.995 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(3,4,5-trihydroxybenzoyl)oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 818.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 818.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 818.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5513665241379355 |
| Inchi | InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriope Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients