methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,12E,17S)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraen-5-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 155547997
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| Compound Synonyms | CHEMBL4535423 |
|---|---|
| Topological Polar Surface Area | 77.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,12E,17S)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraen-5-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 | 4.5 |
| Molecular Formula | C40H44N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGWMBJRYDMTXSY-IHVYECAHSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.606 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.2 |
| Compound Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,12E,17S)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraen-5-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 | 628.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.341 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 628.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.571035612765956 |
| Inchi | InChI=1S/C40H44N4O3/c1-5-22-19-43(3)34-17-29-25-9-7-8-10-32(25)41-37(29)28(16-27(22)36(34)39(46)47-4)24-11-12-31-33(15-24)42-38-30(21-45)26-18-35-40(31,38)13-14-44(35)20-23(26)6-2/h5-12,15,21,26-28,34-36,41-42H,13-14,16-20H2,1-4H3/b22-5-,23-6-/t26?,27-,28-,34+,35+,36+,40-/m1/s1 |
| Smiles | C/C=C\1/CN([C@H]2CC3=C([C@H](C[C@H]1[C@@H]2C(=O)OC)C4=CC5=C(C=C4)[C@]67CCN8[C@H]6CC(/C(=C\C)/C8)C(=C7N5)C=O)NC9=CC=CC=C39)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients