(1S,12S,13S,16S,18S)-18-methoxy-15-methyl-12-oxido-12-(2-phenylethyl)-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: 145958701
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| Compound Synonyms | CHEMBL4162043, BDBM50278094 |
|---|---|
| Topological Polar Surface Area | 66.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,12S,13S,16S,18S)-18-methoxy-15-methyl-12-oxido-12-(2-phenylethyl)-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 |
| Xlogp | 2.9 |
| Molecular Formula | C26H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGWNQCCORIXAAC-FUINHWTBSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -1.552 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.77 |
| Compound Name | (1S,12S,13S,16S,18S)-18-methoxy-15-methyl-12-oxido-12-(2-phenylethyl)-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 | 448.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.2 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.42140870909091 |
| Inchi | InChI=1S/C26H28N2O5/c1-27-23-13-19(31-2)8-10-26(23)20-14-22-21(32-16-33-22)12-18(20)15-28(30,24(26)25(27)29)11-9-17-6-4-3-5-7-17/h3-8,10,12,14,19,23-24H,9,11,13,15-16H2,1-2H3/t19-,23+,24-,26+,28+/m1/s1 |
| Smiles | CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)[N@@+](CC4=CC5=C(C=C34)OCO5)(CCC6=CC=CC=C6)[O-])OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients