[(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
PubChem CID: 45484556
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL565966, BDBM50485609 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C29H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJGNXZQPNWMFAQ-SSEZWIOCSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.596 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.369 |
| Compound Name | [(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.995336315789476 |
| Inchi | InChI=1S/C29H30O9/c1-15-11-17-12-20-24(37-14-36-20)23(30)21(17)22-18(13-19(33-3)25(34-4)26(22)35-5)27(29(15,2)32)38-28(31)16-9-7-6-8-10-16/h6-10,12-13,15,27,30,32H,11,14H2,1-5H3/t15-,27-,29-/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)O)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients