methyl (1R,9R,16S,17R,18S,21R)-17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
PubChem CID: 163185595
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 | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9R,16S,17R,18S,21R)-17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJYONUWYRQCJFB-NAYJHWTMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.872 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.327 |
| Compound Name | methyl (1R,9R,16S,17R,18S,21R)-17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6639592307692315 |
| Inchi | InChI=1S/C21H26N2O3/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/h2-3,5-6,15-16,18,22,24H,4,7-12H2,1H3/t15-,16+,18-,19+,20+,21+/m0/s1 |
| Smiles | COC(=O)[C@@H]1[C@H]([C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)NC6=CC=CC=C65)CC4)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