methyl (1R,12S,14S,15E,18R)-15-ethylidene-12-[(E)-[(13S,14E)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ylidene]methyl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 145972109
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| Compound Synonyms | CHEMBL4216083 |
|---|---|
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,12S,14S,15E,18R)-15-ethylidene-12-[(E)-[(13S,14E)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ylidene]methyl]-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 | 5.2 |
| Molecular Formula | C39H44N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAQRVKGZOXRLGV-ZIFVYWNJSA-N |
| Fcsp3 | 0.4102564102564102 |
| Logs | -5.08 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.065 |
| Compound Name | methyl (1R,12S,14S,15E,18R)-15-ethylidene-12-[(E)-[(13S,14E)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ylidene]methyl]-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 | 600.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.346 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.920103400000001 |
| Inchi | InChI=1S/C39H44N4O2/c1-5-23-20-42(3)35-19-31-27-11-7-9-13-33(27)40-37(31)25(17-29(23)36(35)39(44)45-4)18-30-26-15-16-43(21-24(26)6-2)22-32-28-12-8-10-14-34(28)41-38(30)32/h5-14,18,25-26,29,35-36,40-41H,15-17,19-22H2,1-4H3/b23-5-,24-6-,30-18+/t25-,26-,29+,35+,36+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@H]1/C(=C\[C@@H]3C[C@H]\4[C@H]([C@@H](CC5=C3NC6=CC=CC=C56)N(C/C4=C/C)C)C(=O)OC)/C7=C(C2)C8=CC=CC=C8N7 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients