methyl (1S,10S,14S,15R,18S)-17-ethyl-10-hydroxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate
PubChem CID: 145965568
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| Compound Synonyms | CHEMBL4213085 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,10S,14S,15R,18S)-17-ethyl-10-hydroxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C24H30N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDTQVVZJQRDTST-DXXJFPFMSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.448 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.585 |
| Compound Name | methyl (1S,10S,14S,15R,18S)-17-ethyl-10-hydroxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.221 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.538786800000002 |
| Inchi | InChI=1S/C24H30N2O4/c1-4-15-12-16-13-23(22(28)30-3)20(15)26(19(16)11-14(2)27)10-9-24(29)17-7-5-6-8-18(17)25-21(23)24/h5-8,15-16,19-20,29H,4,9-13H2,1-3H3/t15?,16-,19+,20+,23+,24+/m1/s1 |
| Smiles | CCC1C[C@@H]2C[C@@]3([C@H]1N([C@H]2CC(=O)C)CC[C@]4(C3=NC5=CC=CC=C54)O)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients