Echitamidine
PubChem CID: 10991442
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| Compound Synonyms | Echitamidine, 8V48NUF3JX, Echitamidin, (19S,20S)-19,20-DIHYDRO-19-HYDROXYAKUAMMICINE, Curan-17-oic acid, 2,16-didehydro-19-hydroxy-, methyl ester, (19S)-, 3,5-ETHANO-3H-PYRROLO(2,3-D)CARBAZOLE-6-CARBOXYLIC ACID, 1,2,3A,4,5,7-HEXAHYDRO-12-((1S)-1-HYDROXYETHYL)-, METHYL ESTER, (3S,3AS,5S,11BR,12S)-, 3,5-ETHANO-3H-PYRROLO(2,3-D)CARBAZOLE-6-CARBOXYLIC ACID, 1,2,3A,4,5,7-HEXAHYDRO-12-(1-HYDROXYETHYL)-, METHYL ESTER, methyl (1R,11S,12S,17S)-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate, 38681-90-2, methyl (1R,11S,12S,17S)-12-((1S)-1-hydroxyethyl)-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2,4,6,9-tetraene-10-carboxylate, Methyl 12-(1-hydroxyethyl)-8,14-diazapentacyclo(9.5.2.0,.0,.0,)octadeca-2,4,6,9-tetraene-10-carboxylic acid, Methyl 12-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0,.0,.0,]octadeca-2,4,6,9-tetraene-10-carboxylic acid, SCHEMBL3130974, DTXSID50959519, CHEBI:141898 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,11S,12S,17S)-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWLJVOJBWLYMJO-AXRAJECPSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.92 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.774 |
| Compound Name | Echitamidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.139822600000001 |
| Inchi | InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13-,16-,20+/m0/s1 |
| Smiles | C[C@@H]([C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinops Ritro (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Source_db:cmaup_ingredients