methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 122179186
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| Compound Synonyms | CHEMBL3581904 |
|---|---|
| Topological Polar Surface Area | 82.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C40H48N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOPRZRPYZZZEJR-HQPKZWAQSA-N |
| Fcsp3 | 0.525 |
| Rotatable Bond Count | 5.0 |
| Compound Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-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 | 632.373 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 632.373 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 632.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.503368055319149 |
| Inchi | InChI=1S/C40H48N4O3/c1-5-22-13-21-14-31-37-25(11-12-44(20-21)39(22)31)27-18-35(46-3)28(16-33(27)43-37)29-15-26-23(6-2)19-41-34(36(26)40(45)47-4)17-30-24-9-7-8-10-32(24)42-38(29)30/h6-10,16,18,21-22,26,29,31,34,36,39,41-43H,5,11-15,17,19-20H2,1-4H3/b23-6-/t21-,22-,26+,29+,31-,34-,36-,39-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@H]\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients