Coronaridine Hydroxyindolenine
PubChem CID: 14061706
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| Compound Synonyms | CORONARIDINE HYDROXYINDOLENINE, Methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2,4,6,8-tetraene-1-carboxylic acid, Methyl (1S,10R,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2,4,6,8-tetraene-1-carboxylic acid, methyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2,4,6,8-tetraene-1-carboxylate, methyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate, CHEMBL184480, BDBM50378855, 16671-16-2 |
|---|---|
| Topological Polar Surface Area | 62.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-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 | 2.4 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PEBWIYPIKTWOBT-XPZFDQFCSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.194 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.833 |
| Compound Name | Coronaridine Hydroxyindolenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.522359230769231 |
| Inchi | InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(24)26-2)17(14)23(12-13)9-8-21(25)15-6-4-5-7-16(15)22-18(20)21/h4-7,13-14,17,25H,3,8-12H2,1-2H3/t13-,14-,17-,20-,21+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)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