(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-pentadeca-1,3,5,7,9,11,13-heptaynylperoxytetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one
PubChem CID: 162963984
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-pentadeca-1,3,5,7,9,11,13-heptaynylperoxytetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C36H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXHQIRPDRXTHNA-UOXYRJJGSA-N |
| Fcsp3 | 0.4722222222222222 |
| Logs | -2.35 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.513 |
| Compound Name | (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-pentadeca-1,3,5,7,9,11,13-heptaynylperoxytetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.053805200000001 |
| Inchi | InChI=1S/C36H32O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-41-42-33-26(3)23-35-22-25(2)20-29-30(34(29,4)5)28(32(35)39)21-27(24-37)31(38)36(33,35)40/h21,23,25,28-31,33,37-38,40H,20,22,24H2,1-5H3/t25-,28+,29-,30+,31-,33+,35-,36+/m1/s1 |
| Smiles | CC#CC#CC#CC#CC#CC#CC#COO[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](C3)C)CO)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients