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(9),5,7-tetraen-8-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 155510871
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| Compound Synonyms | CHEMBL4434907 |
|---|---|
| Topological Polar Surface Area | 73.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| 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(9),5,7-tetraen-8-yl]-17-methyl-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 | 6.5 |
| Is Pains | False |
| Molecular Formula | C41H50N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNXGLJITTYIMLS-YECHOZGTSA-N |
| Fcsp3 | 0.5365853658536586 |
| 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(9),5,7-tetraen-8-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 | 646.388 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 646.388 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 646.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.874231200000001 |
| Inchi | InChI=1S/C41H50N4O3/c1-6-23-16-22-17-30-38-26(14-15-45(20-22)40(23)30)35-32(43-38)12-13-34(47-4)37(35)29-18-27-24(7-2)21-44(3)33(36(27)41(46)48-5)19-28-25-10-8-9-11-31(25)42-39(28)29/h7-13,22-23,27,29-30,33,36,40,42-43H,6,14-21H2,1-5H3/b24-7-/t22-,23-,27+,29+,30-,33-,36-,40-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C(=C(C=C5)OC)[C@H]6C[C@H]\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/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