cinnafragrin D
PubChem CID: 44419486
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| Compound Synonyms | cinnafragrin D, CHEMBL265860 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4S,9S,10R,18S,19S,24S,25R)-25-acetyloxy-4,8,8,19,23,23-hexamethyl-2,14,16,28,29-pentaoxaoctacyclo[15.10.1.113,18.03,12.03,15.04,9.018,27.019,24]nonacosa-11,26-dien-10-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C34H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQFKYZWGIYNOQM-BMSGLNRBSA-N |
| Fcsp3 | 0.8235294117647058 |
| Rotatable Bond Count | 4.0 |
| Compound Name | cinnafragrin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.314 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 598.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1357446000000015 |
| Inchi | InChI=1S/C34H46O9/c1-17(35)37-21-15-19-25-39-27-33(19,31(7)13-9-11-29(3,4)23(21)31)43-26-20-16-22(38-18(2)36)24-30(5,6)12-10-14-32(24,8)34(20,42-25)28(40-26)41-27/h15-16,21-28H,9-14H2,1-8H3/t21-,22-,23+,24+,25?,26?,27?,28?,31+,32+,33+,34+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=C2C3OC4[C@@]2([C@@]5([C@@H]1C(CCC5)(C)C)C)OC6C7=C[C@H]([C@@H]8[C@@]([C@@]7(O3)C(O6)O4)(CCCC8(C)C)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients