methyl (1S,11S,17R,18S)-18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID: 14286084
Connections displayed (default: 10).
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| Topological Polar Surface Area | 50.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,11S,17R,18S)-18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WBKBNNAWNPDPHB-ZPYPVQIUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.472 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.929 |
| Compound Name | methyl (1S,11S,17R,18S)-18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8532592307692313 |
| Inchi | InChI=1S/C21H26N2O3/c1-4-12-13-8-10-23-11-9-21(19(12)23)14-6-5-7-15(25-2)17(14)22-18(21)16(13)20(24)26-3/h5-7,12-13,19,22H,4,8-11H2,1-3H3/t12-,13-,19+,21+/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=C(C(=CC=C5)OC)NC4=C2C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Source_db:cmaup_ingredients