[(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-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: 10394907
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| Compound Synonyms | CHEMBL332637 |
|---|---|
| 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)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-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 | XYELSYGEQPFQMP-OAPAROCCSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.376 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.985 |
| Compound Name | [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-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(42)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(47-21(2)40)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]1[C@@H]([C@]2(C(C[C@H]([C@@]3(C2[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C([C@@H]1OC(=O)C)(C)C)CO)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orthosiphon Stamineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all