(1S,13S,16S,18S)-12-hexyl-18-methoxy-15-methyl-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: 155563418
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4572261 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,16S,18S)-12-hexyl-18-methoxy-15-methyl-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 | 3.8 |
| Molecular Formula | C24H32N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OYHKWIJRAIBKPX-TYVKFHQSSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.963 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.972 |
| Compound Name | (1S,13S,16S,18S)-12-hexyl-18-methoxy-15-methyl-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 | 412.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.236 |
| 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 | -4.531086000000001 |
| Inchi | InChI=1S/C24H32N2O4/c1-4-5-6-7-10-26-14-16-11-19-20(30-15-29-19)13-18(16)24-9-8-17(28-3)12-21(24)25(2)23(27)22(24)26/h8-9,11,13,17,21-22H,4-7,10,12,14-15H2,1-3H3/t17-,21+,22-,24+/m1/s1 |
| Smiles | CCCCCCN1CC2=CC3=C(C=C2[C@]45[C@H]1C(=O)N([C@H]4C[C@@H](C=C5)OC)C)OCO3 |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients