[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
PubChem CID: 5321681
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C40H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKGOWVZVLXIPIY-RIRXJFKJSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.642 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.056 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 686.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.230547600000001 |
| Inchi | InChI=1S/C40H46O10/c1-23-29-21-40(38(5,6)46)22-30(43)24(2)34(40)35(50-37(45)28-16-12-9-13-17-28)36(48-26(4)42)39(29,7)32(47-25(3)41)20-31(23)49-33(44)19-18-27-14-10-8-11-15-27/h8-19,29-32,35-36,43,46H,1,20-22H2,2-7H3/b19-18+/t29-,30+,31+,32+,35-,36+,39+,40+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients