methyl (1R,15S,16R,20S,21S)-21-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
PubChem CID: 15837430
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| Compound Synonyms | SCHEMBL17088399 |
|---|---|
| Topological Polar Surface Area | 74.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,15S,16R,20S,21S)-21-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HBPNZWWAQVKYPJ-KVJONVAJSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.965 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.985 |
| Compound Name | methyl (1R,15S,16R,20S,21S)-21-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.354051266666667 |
| Inchi | InChI=1S/C21H24N2O4/c1-11-14-9-23-8-7-13-12-5-3-4-6-16(12)22-18(13)19(23)20(24)17(14)15(10-27-11)21(25)26-2/h3-6,10-11,14,17,19-20,22,24H,7-9H2,1-2H3/t11-,14+,17+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CN3CCC4=C([C@@H]3[C@H]([C@@H]2C(=CO1)C(=O)OC)O)NC5=CC=CC=C45 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Parqui (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients