(11'R,12S,13S,13'S,14E,14'R,18'E)-14'-ethyl-14-ethylidene-16'-methylspiro[1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12,9'-8,16-diazapentacyclo[9.9.1.02,7.08,21.013,18]henicosa-1(21),2,4,6,18-pentaene]-17'-one
PubChem CID: 145971342
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| Compound Synonyms | CHEMBL4215075 |
|---|---|
| Topological Polar Surface Area | 44.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (11'R,12S,13S,13'S,14E,14'R,18'E)-14'-ethyl-14-ethylidene-16'-methylspiro[1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12,9'-8,16-diazapentacyclo[9.9.1.02,7.08,21.013,18]henicosa-1(21),2,4,6,18-pentaene]-17'-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C38H42N4O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYXSRSPPPUNTJG-IFYVNETLSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -5.946 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.077 |
| Compound Name | (11'R,12S,13S,13'S,14E,14'R,18'E)-14'-ethyl-14-ethylidene-16'-methylspiro[1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12,9'-8,16-diazapentacyclo[9.9.1.02,7.08,21.013,18]henicosa-1(21),2,4,6,18-pentaene]-17'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.336 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 570.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.0876096418604675 |
| Inchi | InChI=1S/C38H42N4O/c1-4-23-20-40(3)37(43)29-15-14-28-27-11-7-9-13-34(27)42-35(28)25(18-30(23)29)19-38(42)32-16-17-41(21-24(32)5-2)22-31-26-10-6-8-12-33(26)39-36(31)38/h5-13,15,23,25,30,32,39H,4,14,16-22H2,1-3H3/b24-5-,29-15+/t23-,25+,30-,32-,38-/m0/s1 |
| Smiles | CC[C@H]1CN(C(=O)/C/2=C/CC3=C4[C@H](C[C@@H]12)C[C@]5(N4C6=CC=CC=C36)[C@H]\7CCN(C/C7=C/C)CC8=C5NC9=CC=CC=C89)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients