[(4S,5S,6R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate
PubChem CID: 5319831
Connections displayed (default: 10).
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4S,5S,6R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C45H49N3O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKCATJBUGYGTAL-KTDNCFPCSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.63 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.001 |
| Compound Name | [(4S,5S,6R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 791.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 791.342 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 791.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.378222772413793 |
| Inchi | InChI=1S/C45H49N3O10/c1-23-21-44-24(2)18-32-35(43(32,4)5)31(38(44)52)20-27(22-57-25(3)49)37(51)45(44,56)39(23)58-42(55)26-12-10-13-28(19-26)46-41(54)30-15-11-17-34(50)36(30)47-40(53)29-14-8-9-16-33(29)48(6)7/h8-17,19-21,24,31-32,35,37,39,50-51,56H,18,22H2,1-7H3,(H,46,54)(H,47,53)/t24?,31?,32?,35?,37-,39+,44?,45+/m1/s1 |
| Smiles | CC1CC2C(C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4OC(=O)C5=CC(=CC=C5)NC(=O)C6=C(C(=CC=C6)O)NC(=O)C7=CC=CC=C7N(C)C)C)O)O)COC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Source_db:cmaup_ingredients