[(4S,5R,6R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate
PubChem CID: 5319832
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4S,5R,6R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C43H47N3O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPAJRKXNATVKQQ-UCKMRMMHSA-N |
| Fcsp3 | 0.3953488372093023 |
| Logs | -4.626 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.174 |
| Compound Name | [(4S,5R,6R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 749.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 749.331 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 749.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.90302001818182 |
| Inchi | InChI=1S/C43H47N3O9/c1-22-20-42-23(2)18-29-33(41(29,3)4)28(37(42)50)19-24(36(49)43(42,54)35(22)48)21-55-40(53)25-12-7-9-15-30(25)44-39(52)27-14-11-17-32(47)34(27)45-38(51)26-13-8-10-16-31(26)46(5)6/h7-17,19-20,23,28-29,33,35-36,47-49,54H,18,21H2,1-6H3,(H,44,52)(H,45,51)/t23?,28?,29?,33?,35-,36+,42?,43+/m0/s1 |
| Smiles | CC1CC2C(C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4O)C)O)O)COC(=O)C5=CC=CC=C5NC(=O)C6=C(C(=CC=C6)O)NC(=O)C7=CC=CC=C7N(C)C |
| 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