methyl (1R,9R,16R,17R,18S,21R)-17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate
PubChem CID: 15286424
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9R,16R,17R,18S,21R)-17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RTFHWPCXCGGWTF-NAYJHWTMSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.685 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.018 |
| Compound Name | methyl (1R,9R,16R,17R,18S,21R)-17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.582160030769231 |
| Inchi | InChI=1S/C21H24N2O3/c1-26-17(25)15-16(24)19-7-4-11-23-12-10-20(18(19)23)13-5-2-3-6-14(13)22-21(15,20)9-8-19/h2-7,15-16,18,22,24H,8-12H2,1H3/t15-,16+,18-,19+,20+,21+/m0/s1 |
| Smiles | COC(=O)[C@@H]1[C@H]([C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients