[(2R,4R,4bS,5R,6S,7S,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
PubChem CID: 9987166
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL333406 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,4R,4bS,5R,6S,7S,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C38H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCMIPFCAXYMOEC-OAPAROCCSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.46 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.084 |
| Compound Name | [(2R,4R,4bS,5R,6S,7S,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.084799600000002 |
| Inchi | InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(47-21(2)40)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(42)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3/t25-,26?,27-,28+,29?,30-,31+,36+,37+,38+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C3=CC=CC=C3)(C4[C@@]1(C(=O)[C@@](C[C@H]4OC(=O)C5=CC=CC=C5)(C)C=C)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orthosiphon Aristatus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Orthosiphon Incurvus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Pallidus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Orthosiphon Rubicundus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Orthosiphon Spicatus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Orthosiphon Stamineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Orthosiphon Thymiflorus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Reference: