(1S,4R,6S,7R,8S,11R,13S)-6,7,13-trimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,12-dioxatetracyclo[6.4.1.01,11.04,13]tridecan-2-one
PubChem CID: 102584752
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| Compound Synonyms | CHEMBL4168135, BDBM50408832 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4R,6S,7R,8S,11R,13S)-6,7,13-trimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,12-dioxatetracyclo[6.4.1.01,11.04,13]tridecan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDRBGLFPJVYBMG-PYJDCDGTSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.709 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.901 |
| Compound Name | (1S,4R,6S,7R,8S,11R,13S)-6,7,13-trimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,12-dioxatetracyclo[6.4.1.01,11.04,13]tridecan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.881422600000001 |
| Inchi | InChI=1S/C20H26O5/c1-11-10-15-19(3)13(4-5-14-20(19,25-14)17(22)24-15)18(11,2)8-6-12-7-9-23-16(12)21/h7,11,13-15H,4-6,8-10H2,1-3H3/t11-,13-,14+,15+,18+,19-,20-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@@]3([C@H]([C@]1(C)CCC4=CCOC4=O)CC[C@@H]5[C@]3(O5)C(=O)O2)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients