methyl (1R,4S,7S,14R,20R,21S,24E,26S,38S,39S)-24-ethylidene-39-methyl-3,11,22,27-tetrazadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate
PubChem CID: 101449966
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| Compound Synonyms | CHEMBL4076586 |
|---|---|
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,4S,7S,14R,20R,21S,24E,26S,38S,39S)-24-ethylidene-39-methyl-3,11,22,27-tetrazadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C40H46N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHYWHOQGRJLYBG-JWGCUDNSSA-N |
| Fcsp3 | 0.625 |
| Logs | -5.97 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.987 |
| Compound Name | methyl (1R,4S,7S,14R,20R,21S,24E,26S,38S,39S)-24-ethylidene-39-methyl-3,11,22,27-tetrazadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.362 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.108714278260869 |
| Inchi | InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26?,31-,32-,35-,36-,37-,38+,39-,40+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34CN5C6=C(C=CC=C6[C@@]37[C@@H]2CC1[C@H](N7C8=CC=CC=C48)C(=O)OC)[C@@]91[C@@]52CC[C@@]3([C@@H]2C)[C@@H]9N(CCC3)CC1 |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients