(1R,11R,13R,14R,15R,16R)-15-ethyl-13-(hydroxymethyl)-7-methoxy-17-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.011,16]octadeca-2(10),4(9),5,7-tetraen-12-one
PubChem CID: 137641517
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4086315 |
|---|---|
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,11R,13R,14R,15R,16R)-15-ethyl-13-(hydroxymethyl)-7-methoxy-17-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.011,16]octadeca-2(10),4(9),5,7-tetraen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UGFONMYHUROHEF-UHSWJNIVSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.85 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.257 |
| Compound Name | (1R,11R,13R,14R,15R,16R)-15-ethyl-13-(hydroxymethyl)-7-methoxy-17-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.011,16]octadeca-2(10),4(9),5,7-tetraen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7715438461538473 |
| Inchi | InChI=1S/C21H26N2O3/c1-4-11-12-8-16-19-17(13-7-10(26-3)5-6-15(13)22-19)18(20(11)23(16)2)21(25)14(12)9-24/h5-7,11-12,14,16,18,20,22,24H,4,8-9H2,1-3H3/t11-,12-,14+,16-,18-,20-/m1/s1 |
| Smiles | CC[C@@H]1[C@H]2C[C@@H]3C4=C([C@H]([C@@H]1N3C)C(=O)[C@H]2CO)C5=C(N4)C=CC(=C5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients