[(1S,4S,5S,6R,9S,10S,12S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6Z)-deca-2,4,6-trienoate
PubChem CID: 163072460
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10S,12S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6Z)-deca-2,4,6-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XIQPHOZUEKAYJG-HROWWDCQSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.052 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.699 |
| Compound Name | [(1S,4S,5S,6R,9S,10S,12S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6Z)-deca-2,4,6-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.829292800000001 |
| Inchi | InChI=1S/C30H40O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h8-13,15-16,19,21-22,24-25,27,31,33,35H,6-7,14,17H2,1-5H3/b9-8-,11-10-,13-12+/t19-,21+,22+,24-,25-,27+,29+,30+/m1/s1 |
| Smiles | CCC/C=C\C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@@H]4[C@@H](C4(C)C)C[C@H]3C)CO)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients