(1S,13S,16S,18S)-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,11,19-pentaen-14-one
PubChem CID: 15484457
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| Compound Synonyms | SCHEMBL3122157, CHEMBL4548148 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,16S,18S)-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,11,19-pentaen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H18N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVTVRXIRQJBSAD-AKDPKCQSSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.161 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.158 |
| Compound Name | (1S,13S,16S,18S)-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,11,19-pentaen-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.127 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7068824000000005 |
| Inchi | InChI=1S/C18H18N2O4/c1-20-15-6-11(22-2)3-4-18(15)12-7-14-13(23-9-24-14)5-10(12)8-19-16(18)17(20)21/h3-5,7-8,11,15-16H,6,9H2,1-2H3/t11-,15+,16-,18+/m1/s1 |
| Smiles | CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)N=CC4=CC5=C(C=C34)OCO5)OC |
| 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