methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1'S,2S,7'R,8'S,9'S)-9'-ethyl-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-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: 122179188
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| Compound Synonyms | CHEMBL3581906 |
|---|---|
| Topological Polar Surface Area | 86.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1'S,2S,7'R,8'S,9'S)-9'-ethyl-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-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 | 6.0 |
| Molecular Formula | C41H50N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNPNTCIULDUSTQ-HVIOGEPBSA-N |
| Fcsp3 | 0.5609756097560976 |
| Logs | -5.569 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.084 |
| Compound Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1'S,2S,7'R,8'S,9'S)-9'-ethyl-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-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 | 662.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.383 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 662.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.645255612244898 |
| Inchi | InChI=1S/C41H50N4O4/c1-6-23-14-22-15-31-38(23)45(20-22)13-12-41(31)39(46)30-19-35(48-4)27(17-33(30)43-41)28-16-26-24(7-2)21-44(3)34(36(26)40(47)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h7-11,17,19,22-23,26,28,31,34,36,38,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,26+,28+,31+,34-,36-,38-,41-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CC[C@@]34C(=O)C5=C(N4)C=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 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients