[(4S,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]benzoyl]amino]benzoate
PubChem CID: 5319833
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4S,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]benzoyl]amino]benzoate, methane |
| Prediction Hob | 0.0 |
| Molecular Formula | C44H51N3O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIUJFLAAQUYTJV-ANEOLIFPSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -5.882 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.379 |
| Compound Name | [(4S,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]benzoyl]amino]benzoate, methane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 749.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 749.368 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 749.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.879792818181818 |
| Inchi | InChI=1S/C43H47N3O8.CH4/c1-23-21-42-24(2)19-30-34(41(30,3)4)29(36(42)49)20-25(22-47)35(48)43(42,53)37(23)54-40(52)27-14-8-11-17-32(27)45-38(50)26-13-7-10-16-31(26)44-39(51)28-15-9-12-18-33(28)46(5)6, /h7-18,20-21,24,29-30,34-35,37,47-48,53H,19,22H2,1-6H3,(H,44,51)(H,45,50), 1H4/t24?,29?,30?,34?,35-,37+,42?,43+, /m1./s1 |
| Smiles | C.CC1CC2C(C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6NC(=O)C7=CC=CC=C7N(C)C)C)O)O)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Source_db:cmaup_ingredients