Corymbulosin B
PubChem CID: 2865
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Corymbulosin B, NSC705696, NSC705697, NSC-705696, NSC-705697, Corymbulosin C (C-2 epimer of Corymbulosin B) |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C34H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLGWDWAHHHQPPW-UHFFFAOYSA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -4.608 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.205 |
| Compound Name | Corymbulosin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.361348400000001 |
| Inchi | InChI=1S/C34H52O8/c1-8-10-11-12-13-14-15-16-30(38)41-29-19-23(4)33(7,18-17-22(3)9-2)28-21-26(37)20-27-31(39-24(5)35)42-32(34(27,28)29)40-25(6)36/h9,20,23,26,28-29,31-32,37H,2-3,8,10-19,21H2,1,4-7H3 |
| Smiles | CCCCCCCCCC(=O)OC1CC(C(C2C13C(OC(C3=CC(C2)O)OC(=O)C)OC(=O)C)(C)CCC(=C)C=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients