Lespeflorin G12
PubChem CID: 25243328
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| Compound Synonyms | Lespeflorin G12, (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo(11.8.0.02,11.05,10.014,19)henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol, (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol, CHEMBL562225 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWRAKYMXGMVCQG-YJBOKZPZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.183 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.2 |
| Compound Name | Lespeflorin G12 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.524231661538462 |
| Inchi | InChI=1S/C21H20O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,15,18,22H,10H2,1-3H3/t15-,18-/m0/s1 |
| Smiles | CC1(C=CC2=C3C(=CC(=C2O1)O)[C@@H]4COC5=C([C@@H]4O3)C=CC(=C5)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients