(1S,13S,16S,18S)-18-methoxy-15-methyl-12-(3-methylbutyl)-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-11,14-dione
PubChem CID: 145971752
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4177164, BDBM50278082 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,16S,18S)-18-methoxy-15-methyl-12-(3-methylbutyl)-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-11,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C23H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVPUUHUWIGFYHK-XNLFJMEGSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.244 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.47 |
| Compound Name | (1S,13S,16S,18S)-18-methoxy-15-methyl-12-(3-methylbutyl)-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-11,14-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.020213200000001 |
| Inchi | InChI=1S/C23H28N2O5/c1-13(2)6-8-25-20-22(27)24(3)19-9-14(28-4)5-7-23(19,20)16-11-18-17(29-12-30-18)10-15(16)21(25)26/h5,7,10-11,13-14,19-20H,6,8-9,12H2,1-4H3/t14-,19+,20-,23+/m1/s1 |
| Smiles | CC(C)CCN1[C@@H]2C(=O)N([C@@H]3[C@]2(C=C[C@H](C3)OC)C4=CC5=C(C=C4C1=O)OCO5)C |
| 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