[(1S,2R,6S,10S,11R,13S,14R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E,6E)-deca-2,4,6-trienoate
PubChem CID: 6325171
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,6S,10S,11R,13S,14R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E,6E)-deca-2,4,6-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C32H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZIPPZZEKIZPCY-LHCUQXKQSA-N |
| Fcsp3 | 0.59375 |
| Logs | -4.855 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.159 |
| Compound Name | [(1S,2R,6S,10S,11R,13S,14R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E,6E)-deca-2,4,6-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 538.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.1343222000000015 |
| Inchi | InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20?,23-,24+,25-,28+,29+,31+,32+/m0/s1 |
| Smiles | CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@@]3(C([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Tirucalli (Plant) Rel Props:Source_db:cmaup_ingredients