rel-(-)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide
PubChem CID: 56834381
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | rel-(-)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide, CHEBI:68864, Q27137220, (4S*,5E,7R*,10E,13R*)-4-hydroxy-7-methoxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,5E,7R,10E,13R)-4-hydroxy-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNVXMOVBQLWNPN-ATPCUWRTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 2.0 |
| Compound Name | rel-(-)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9727946000000007 |
| Inchi | InChI=1S/C21H32O4/c1-15(2)21(23)10-8-17-14-18(25-19(17)22)13-16(3)7-6-9-20(4,24-5)11-12-21/h7,11-12,14-15,18,23H,6,8-10,13H2,1-5H3/b12-11+,16-7+/t18-,20-,21-/m1/s1 |
| Smiles | C/C/1=C\CC[C@@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)OC |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients