(1S,12R,13S,16S,18S)-12-(2-hydroxyethyl)-18-methoxy-15-methyl-12-oxido-5,7-dioxa-15-aza-12-azoniapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one
PubChem CID: 145949685
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| Compound Synonyms | CHEMBL4172720, BDBM50278101 |
|---|---|
| Topological Polar Surface Area | 86.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,12R,13S,16S,18S)-12-(2-hydroxyethyl)-18-methoxy-15-methyl-12-oxido-5,7-dioxa-15-aza-12-azoniapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob | 1.0 |
| Target Id | NPT204 |
| Xlogp | 0.8 |
| Molecular Formula | C20H24N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MMFJGIVZJLNTFO-ZAKLYRJJSA-N |
| Fcsp3 | 0.55 |
| Logs | -1.115 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.098 |
| Compound Name | (1S,12R,13S,16S,18S)-12-(2-hydroxyethyl)-18-methoxy-15-methyl-12-oxido-5,7-dioxa-15-aza-12-azoniapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.163 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6875754285714293 |
| Inchi | InChI=1S/C20H24N2O6/c1-21-17-8-13(26-2)3-4-20(17)14-9-16-15(27-11-28-16)7-12(14)10-22(25,5-6-23)18(20)19(21)24/h3-4,7,9,13,17-18,23H,5-6,8,10-11H2,1-2H3/t13-,17+,18-,20+,22+/m1/s1 |
| Smiles | CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)[N@@+](CC4=CC5=C(C=C34)OCO5)(CCO)[O-])OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients