methyl (1R,12S,14R,15S,18R)-15-ethyl-12-[(1R,10S,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 145971027
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| Compound Synonyms | CHEMBL4218921 |
|---|---|
| Topological Polar Surface Area | 81.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,12S,14R,15S,18R)-15-ethyl-12-[(1R,10S,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C40H50N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYIAIWRCGUDFJW-HLBWWQBFSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.162 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.282 |
| Compound Name | methyl (1R,12S,14R,15S,18R)-15-ethyl-12-[(1R,10S,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.388 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.388 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.399333212765958 |
| Inchi | InChI=1S/C40H50N4O3/c1-5-23-15-22-16-30-37(23)44(20-22)14-13-40(46)31-12-11-25(17-33(31)42-38(30)40)28-18-27-24(6-2)21-43(3)34(35(27)39(45)47-4)19-29-26-9-7-8-10-32(26)41-36(28)29/h7-12,17,22-24,27-28,30,34-35,37,41,46H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24-,27-,28+,30-,34-,35-,37+,40+/m1/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CC[C@]4(C3=NC5=C4C=CC(=C5)[C@@H]6C[C@@H]7[C@@H](CN([C@@H]([C@@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients