(1S,13S,16R,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-tetraen-11-one
PubChem CID: 145954688
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| Compound Synonyms | CHEMBL4170372, BDBM50278120 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,16R,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-tetraen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H30N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPSOISOVNIAAKX-SBMLGJNUSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.856 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.94 |
| Compound Name | (1S,13S,16R,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-tetraen-11-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.278822048275863 |
| Inchi | InChI=1S/C23H30N2O4/c1-14(2)6-8-25-21-12-24(3)20-9-15(27-4)5-7-23(20,21)17-11-19-18(28-13-29-19)10-16(17)22(25)26/h5,7,10-11,14-15,20-21H,6,8-9,12-13H2,1-4H3/t15-,20-,21-,23+/m1/s1 |
| Smiles | CC(C)CCN1[C@@H]2CN([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