(1S,13S,16S,18S)-18-methoxy-15-methyl-12-[(2S)-2-methylbutyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one
PubChem CID: 155541535
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| Compound Synonyms | CHEMBL4518507 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,13S,16S,18S)-18-methoxy-15-methyl-12-[(2S)-2-methylbutyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C23H30N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BKJRMJJJSMRLOG-OVZAXNLWSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.811 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.896 |
| Compound Name | (1S,13S,16S,18S)-18-methoxy-15-methyl-12-[(2S)-2-methylbutyl]-5,7-dioxa-12,15-diazapentacyclo[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 | 398.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.221 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.178022048275864 |
| Inchi | InChI=1S/C23H30N2O4/c1-5-14(2)11-25-12-15-8-18-19(29-13-28-18)10-17(15)23-7-6-16(27-4)9-20(23)24(3)22(26)21(23)25/h6-8,10,14,16,20-21H,5,9,11-13H2,1-4H3/t14-,16+,20-,21+,23-/m0/s1 |
| Smiles | CC[C@H](C)CN1CC2=CC3=C(C=C2[C@]45[C@H]1C(=O)N([C@H]4C[C@@H](C=C5)OC)C)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients