Paraensidimerin C
PubChem CID: 21770541
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | paraensidimerin C, (1R,2R,15S,17S)-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo(15.11.1.02,15.05,14.06,11.019,28.020,25)nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione, (1R,2R,15S,17S)-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione, CHEMBL429124, 80450-23-3 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,15S,17S)-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H30N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUHDIWSVGBLULV-SUNBNRQWSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.723 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.285 |
| Compound Name | Paraensidimerin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.221 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.451507111111113 |
| Inchi | InChI=1S/C30H30N2O4/c1-29(2)24-18(22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33)14-30(3)15-19(24)23-26(36-30)17-11-7-9-13-21(17)32(5)28(23)34/h6-13,18-19,24H,14-15H2,1-5H3/t18-,19+,24-,30-/m1/s1 |
| Smiles | C[C@]12C[C@H]([C@H]3[C@H](C1)C4=C(C5=CC=CC=C5N(C4=O)C)OC3(C)C)C6=C(O2)C7=CC=CC=C7N(C6=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients