[(1S,2R,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7-benzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate
PubChem CID: 162867396
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7-benzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C34H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZXHWPFETLWFJR-GAFPIEJNSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.979 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.238 |
| Compound Name | [(1S,2R,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7-benzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 626.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.232922688888891 |
| Inchi | InChI=1S/C34H42O11/c1-8-18(2)29(37)42-23-16-19(3)34-26(36)24(32(5,6)45-34)25(43-31(39)22-14-15-40-17-22)28(33(34,7)27(23)41-20(4)35)44-30(38)21-12-10-9-11-13-21/h9-15,17-19,23-28,36H,8,16H2,1-7H3/t18-,19-,23+,24-,25-,26-,27+,28+,33+,34-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1C[C@H]([C@@]23[C@@H]([C@@H]([C@H]([C@@H]([C@@]2([C@H]1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=COC=C5)C(O3)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Quinquecostata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Bavarica (Plant) Rel Props:Source_db:cmaup_ingredients