[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 155555063
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4550766 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C32H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHMBHJFVPZXQLH-SJCLVHBOSA-N |
| Fcsp3 | 0.59375 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.247 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 632.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.872552466666668 |
| Inchi | InChI=1S/C32H40O13/c1-17(33)40-16-31-27(44-23(37)14-13-21-11-9-8-10-12-21)22(41-18(2)34)15-30(7,39)32(31)26(38)24(29(5,6)45-32)25(42-19(3)35)28(31)43-20(4)36/h8-14,22,24-28,38-39H,15-16H2,1-7H3/b14-13+/t22-,24+,25-,26+,27-,28+,30-,31-,32-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients